(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]prolyl]amino]-4-keto-butanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-valeric acid Formula: C55H74N10O13S MolecularWeight: 1115.30026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CCSC)NC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/t32-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1