(4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidany

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidany Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-[[2-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydro CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-pheny IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpro Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-[[2-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2- Formula: C71H102N14O25S MolecularWeight: 1583.71338

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C71H102N14O25S/c1-8-35(3)56(68(106)74-37(5)59(97)76-46(71(109)110)25-26-111-7)85-67(105)52(34-88)81-62(100)47(29-41-17-21-43(91)22-18-41)77-63(101)49(30-55(95)96)78-66(104)51(33-87)82-69(107)57(36(4)9-2)84-64(102)48(28-39-13-11-10-12-14-39)79-70(108)58(38(6)89)83-53(92)31-73-61(99)45(23-24-54(93)94)75-65(103)50(32-86)80-60(98)44(72)27-40-15-19-42(90)20-16-40/h10-22,35-38,44-52,56-58,86-91H,8-9,23-34,72H2,1-7H3,(H,73,99)(H,74,106)(H,75,103)(H,76,97)(H,77,101)(H,78,104)(H,79,108)(H,80,98)(H,81,100)(H,82,107)(H,83,92)(H,84,102)(H,85,105)(H,93,94)(H,95,96)(H,109,110)/t35-,36-,37-,38+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-/m0/s1