(3S)-4-[[2-[[(2R)-4-azanyl-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[[(2R)-4-azanyl-2-[[(2S,3R)-2-[[(2R)-2-[(7-methyl-3-oxidanyl-nonanoyl)amino]-3-oxidanyl-

Systemtic Name: (3S)-4-[[2-[[(2R)-4-azanyl-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[[(2R)-4-azanyl-2-[[(2S,3R)-2-[[(2R)-2-[(7-methyl-3-oxidanyl-nonanoyl)amino]-3-oxidanyl- Openeye Name: (3S)-4-[[2-[[(1R)-3-amino-1-[[(1R)-1-[[2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-3-[[(2R)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-nonanoyl)amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[2-[[(2R)-4-amino-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2R)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-1-oxononyl)amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[2-[[(2R)-4-amino-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2R)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methylnonanoyl)amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[2-[[(1R)-3-amino-1-[[(1R)-1-[[2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]-3-keto-propyl]amino]-2-keto-ethyl]amino]-3-[[(2R)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-nonanoyl)amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-keto-butyric acid Formula: C67H100N16O22 MolecularWeight: 1481.6049

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCC(CC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)CC)C(=O)NC(CCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)CC(CCCC(C)CC)O

InChI

InChI=1S/C67H100N16O22/c1-6-34(3)14-13-17-39(86)26-51(88)76-49(33-84)64(101)83-57(36(5)85)66(103)78-42(20-22-68)60(97)79-46(28-54(91)92)58(95)73-32-53(90)75-45(27-50(70)87)62(99)80-47(29-55(93)94)59(96)72-31-52(89)74-44(25-38-30-71-41-19-12-11-18-40(38)41)63(100)82-56(35(4)7-2)65(102)77-43(21-23-69)61(98)81-48(67(104)105)24-37-15-9-8-10-16-37/h8-12,15-16,18-19,30,34-36,39,42-49,56-57,71,84-86H,6-7,13-14,17,20-29,31-33,68-69H2,1-5H3,(H2,70,87)(H,72,96)(H,73,95)(H,74,89)(H,75,90)(H,76,88)(H,77,102)(H,78,103)(H,79,97)(H,80,99)(H,81,98)(H,82,100)(H,83,101)(H,91,92)(H,93,94)(H,104,105)/t34?,35-,36+,39?,42+,43-,44-,45+,46-,47+,48-,49+,56-,57-/m0/s1