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

Systemtic Name: (3S)-4-[[(2S)-4-azanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3-keto-propyl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butyric acid Formula: C44H68N14O15S2 MolecularWeight: 1097.22552

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C44H68N14O15S2/c1-19(2)11-26(52-41(70)30(16-59)56-36(65)25(9-6-10-49-44(47)48)51-35(64)23(45)17-74)40(69)58-34(20(3)60)42(71)55-29(14-33(62)63)39(68)54-28(13-32(46)61)38(67)53-27(37(66)57-31(18-75)43(72)73)12-21-15-50-24-8-5-4-7-22(21)24/h4-5,7-8,15,19-20,23,25-31,34,50,59-60,74-75H,6,9-14,16-18,45H2,1-3H3,(H2,46,61)(H,51,64)(H,52,70)(H,53,67)(H,54,68)(H,55,71)(H,56,65)(H,57,66)(H,58,69)(H,62,63)(H,72,73)(H4,47,48,49)/t20-,23+,25+,26+,27+,28+,29+,30+,31+,34+/m1/s1