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

Systemtic Name: (2S,3S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-methyl-valeric acid Formula: C60H97N17O18S2 MolecularWeight: 1408.64528

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C60H97N17O18S2/c1-9-29(6)47(59(94)95)77-57(92)43(26-97)75-50(85)36(16-17-44(61)80)68-48(83)30(7)67-49(84)35(15-12-18-65-60(63)64)69-51(86)37(19-27(2)3)70-54(89)40(22-45(81)82)73-55(90)41(24-78)74-53(88)39(21-32-23-66-34-14-11-10-13-33(32)34)72-52(87)38(20-28(4)5)71-56(91)42(25-96)76-58(93)46(62)31(8)79/h10-11,13-14,23,27-31,35-43,46-47,66,78-79,96-97H,9,12,15-22,24-26,62H2,1-8H3,(H2,61,80)(H,67,84)(H,68,83)(H,69,86)(H,70,89)(H,71,91)(H,72,87)(H,73,90)(H,74,88)(H,75,85)(H,76,93)(H,77,92)(H,81,82)(H,94,95)(H4,63,64,65)/t29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1