(4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-oxidanylidene-propan-2-yl]amin

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-oxidanylidene-propan-2-yl]amin Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]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-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-hydroxy-propyl]amino]-2-oxo-ethyl]a CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-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]-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-phenylpropan-2-yl]amino]-1-oxobutan IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]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]-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-phenylpropan-2-yl]amino]-1-oxobutan-2-y Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]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]-2-keto-1-methyl-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-keto-ethyl]amino]-5-ke Formula: C65H98N14O23S MolecularWeight: 1475.61862

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C65H98N14O23S/c1-10-31(3)50(62(98)70-35(7)54(90)72-42(65(101)102)23-24-103-9)79-61(97)46(30-81)75-55(91)34(6)69-58(94)44(27-49(87)88)73-60(96)45(29-80)76-63(99)51(32(4)11-2)78-59(95)43(26-37-15-13-12-14-16-37)74-64(100)52(36(8)82)77-47(84)28-67-57(93)41(21-22-48(85)86)71-53(89)33(5)68-56(92)40(66)25-38-17-19-39(83)20-18-38/h12-20,31-36,40-46,50-52,80-83H,10-11,21-30,66H2,1-9H3,(H,67,93)(H,68,92)(H,69,94)(H,70,98)(H,71,89)(H,72,90)(H,73,96)(H,74,100)(H,75,91)(H,76,99)(H,77,84)(H,78,95)(H,79,97)(H,85,86)(H,87,88)(H,101,102)/t31-,32-,33-,34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-/m0/s1