(3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-(4-nitrobenzyl)ethyl]amino]-4-keto-butyric acid Formula: C46H73N17O14S2 MolecularWeight: 1152.30732

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N)NC(=O)C(CS)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CS)NC(=O)C

InChI

InChI=1S/C46H73N17O14S2/c1-4-23(2)36(61-42(73)32(22-79)55-24(3)64)44(75)62-17-7-10-33(62)43(74)58-27(8-5-15-52-45(48)49)38(69)54-20-34(65)56-30(19-35(66)67)41(72)59-29(18-25-11-13-26(14-12-25)63(76)77)40(71)57-28(9-6-16-53-46(50)51)39(70)60-31(21-78)37(47)68/h11-14,23,27-33,36,78-79H,4-10,15-22H2,1-3H3,(H2,47,68)(H,54,69)(H,55,64)(H,56,65)(H,57,71)(H,58,74)(H,59,72)(H,60,70)(H,61,73)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t23-,27-,28-,29-,30-,31-,32-,33-,36-/m0/s1