(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-[[(2S)-5-azanyl-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-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-[[(2S)-5-azanyl-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-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-[[(1S)-4-amino-1-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]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-[[(2S)-5-amino-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-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-[[(2S)-5-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-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-[[(1S)-4-amino-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]butyl]amino]-2-keto-1-p-anisyl-ethyl]amino]-4-keto-butyric acid Formula: C44H69N15O14S2 MolecularWeight: 1096.24076

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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(=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(=O)N[C@@H](CS)C(=O)N

InChI

InChI=1S/C44H69N15O14S2/c1-22(60)52-31(21-75)41(70)57-29(17-33(46)61)43(72)59-15-5-8-32(59)42(71)55-25(7-4-14-50-44(48)49)37(66)51-19-34(62)53-28(18-35(63)64)40(69)56-27(16-23-9-11-24(73-2)12-10-23)39(68)54-26(6-3-13-45)38(67)58-30(20-74)36(47)65/h9-12,25-32,74-75H,3-8,13-21,45H2,1-2H3,(H2,46,61)(H2,47,65)(H,51,66)(H,52,60)(H,53,62)(H,54,68)(H,55,71)(H,56,69)(H,57,70)(H,58,67)(H,63,64)(H4,48,49,50)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1