(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[2-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[2-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-[[2-[[(1R)-2-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-hydroxy-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-[[2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-[[2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-mercapto-propanoyl]prolyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-[[2-[[(1R)-2-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-hydroxy-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C50H76N14O17S2 MolecularWeight: 1209.35204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CS)N

InChI

InChI=1S/C50H76N14O17S2/c1-24(2)39(46(77)56-25(3)49(80)81)62-41(72)29(7-4-16-54-50(52)53)58-44(75)33(23-83)57-36(66)21-55-40(71)30(14-15-37(67)68)59-43(74)32(20-38(69)70)60-42(73)31(19-26-10-12-27(65)13-11-26)61-45(76)34-8-5-17-63(34)48(79)35-9-6-18-64(35)47(78)28(51)22-82/h10-13,24-25,28-35,39,65,82-83H,4-9,14-23,51H2,1-3H3,(H,55,71)(H,56,77)(H,57,66)(H,58,75)(H,59,74)(H,60,73)(H,61,76)(H,62,72)(H,67,68)(H,69,70)(H,80,81)(H4,52,53,54)/t25-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1