(3S)-3-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(1S)-3-amino-1-[[(1S,2R)-2-hydroxy-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]carbamoyl]-3-oxo-propyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(1S)-3-amino-1-[[(1S,2R)-2-hydroxy-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]carbamoyl]-3-keto-propyl]amino]-4-keto-butyric acid Formula: C62H83N15O18S MolecularWeight: 1358.47712

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N)O

InChI

InChI=1S/C62H83N15O18S/c1-31(78)52(61(93)76-48(30-96)62(94)95)77-60(92)45(25-49(66)80)73-59(91)47(27-51(83)84)74-55(87)42(15-7-9-21-64)69-54(86)41(14-6-8-20-63)70-58(90)46(26-50(81)82)75-56(88)43(22-32-16-18-35(79)19-17-32)72-57(89)44(24-34-29-68-40-13-5-3-11-37(34)40)71-53(85)38(65)23-33-28-67-39-12-4-2-10-36(33)39/h2-5,10-13,16-19,28-29,31,38,41-48,52,67-68,78-79,96H,6-9,14-15,20-27,30,63-65H2,1H3,(H2,66,80)(H,69,86)(H,70,90)(H,71,85)(H,72,89)(H,73,91)(H,74,87)(H,75,88)(H,76,93)(H,77,92)(H,81,82)(H,83,84)(H,94,95)/t31-,38+,41+,42+,43+,44+,45+,46+,47+,48+,52+/m1/s1