(3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanyl-butanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]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-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanyl-butanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]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-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanyl-butanoyl]amino]-4-amino-4-oxo-butanoyl]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-methoxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-mercapto-3-methyl-1-oxobutyl]amino]-4-amino-1,4-dioxobutyl]-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-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-mercapto-3-methyl-butanoyl]amino]-4-amino-4-keto-butanoyl]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-p-anisyl-ethyl]amino]-4-keto-butyric acid Formula: C47H75N17O14S2 MolecularWeight: 1166.3339

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(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)C(C)(C)S

Isomeric SMILES

CC(=O)N[C@@H](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)C(C)(C)S

InChI

InChI=1S/C47H75N17O14S2/c1-23(65)57-36(47(2,3)80)43(76)62-30(19-33(48)66)44(77)64-17-7-10-32(64)42(75)60-26(8-5-15-54-45(50)51)38(71)56-21-34(67)58-29(20-35(68)69)41(74)61-28(18-24-11-13-25(78-4)14-12-24)40(73)59-27(9-6-16-55-46(52)53)39(72)63-31(22-79)37(49)70/h11-14,26-32,36,79-80H,5-10,15-22H2,1-4H3,(H2,48,66)(H2,49,70)(H,56,71)(H,57,65)(H,58,67)(H,59,73)(H,60,75)(H,61,74)(H,62,76)(H,63,72)(H,68,69)(H4,50,51,54)(H4,52,53,55)/t26-,27-,28-,29-,30-,31-,32-,36-/m0/s1