(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]ethanoylamino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]ethanoylamino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2,4-diamino-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-keto-butanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C63H102N16O17S MolecularWeight: 1387.64598

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C63H102N16O17S/c1-8-34(6)51(60(92)74-44(63(95)96)26-32(2)3)77-61(93)52(35(7)80)78-57(89)45(31-97)75-54(86)41(19-12-14-24-65)70-48(82)30-69-53(85)40(18-11-13-23-64)71-55(87)42(21-22-49(83)84)72-59(91)50(33(4)5)76-56(88)43(27-36-29-68-39-17-10-9-16-37(36)39)73-58(90)46-20-15-25-79(46)62(94)38(66)28-47(67)81/h9-10,16-17,29,32-35,38,40-46,50-52,68,80,97H,8,11-15,18-28,30-31,64-66H2,1-7H3,(H2,67,81)(H,69,85)(H,70,82)(H,71,87)(H,72,91)(H,73,90)(H,74,92)(H,75,86)(H,76,88)(H,77,93)(H,78,89)(H,83,84)(H,95,96)/t34-,35+,38-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-/m0/s1