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

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2S)-1-[[(2R)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-4-amino-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1R)-1-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]-4-amino-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]-4-amino-4-keto-butanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-2-[[(1R)-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-p-anisyl-ethyl]amino]-4-keto-butyric acid Formula: C45H71N17O14S2 MolecularWeight: 1138.28074

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CS)C(=O)NC(CC(=O)N)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)OC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)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)OC)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N

InChI

InChI=1S/C45H71N17O14S2/c1-22(63)55-31(21-78)41(73)60-29(17-33(46)64)43(75)62-15-5-8-32(62)42(74)58-25(6-3-13-52-44(48)49)37(69)54-19-34(65)56-28(18-35(66)67)40(72)59-27(16-23-9-11-24(76-2)12-10-23)39(71)57-26(7-4-14-53-45(50)51)38(70)61-30(20-77)36(47)68/h9-12,25-32,77-78H,3-8,13-21H2,1-2H3,(H2,46,64)(H2,47,68)(H,54,69)(H,55,63)(H,56,65)(H,57,71)(H,58,74)(H,59,72)(H,60,73)(H,61,70)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t25-,26+,27-,28-,29-,30-,31-,32-/m0/s1