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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-4-keto-butanoyl]amino]hexanoic acid Formula: C63H105N19O15S2 MolecularWeight: 1432.7561

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CS)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C63H105N19O15S2/c1-7-32(3)49(80-51(85)34(5)72-54(88)42(27-36-29-71-38-18-10-9-17-37(36)38)76-57(91)44(30-98)78-59(93)48(67)35(6)83)60(94)79-45(31-99)56(90)74-39(19-11-13-23-64)52(86)73-40(21-15-25-70-63(68)69)53(87)81-50(33(4)8-2)61(95)82-26-16-22-46(82)58(92)77-43(28-47(66)84)55(89)75-41(62(96)97)20-12-14-24-65/h9-10,17-18,29,32-35,39-46,48-50,71,83,98-99H,7-8,11-16,19-28,30-31,64-65,67H2,1-6H3,(H2,66,84)(H,72,88)(H,73,86)(H,74,90)(H,75,89)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,80,85)(H,81,87)(H,96,97)(H4,68,69,70)/t32-,33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50-/m0/s1