(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-4-(methylthio)butanoyl]amino]succinic acid Formula: C43H66N8O12S MolecularWeight: 919.09554

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CC(C)C)N

Isomeric SMILES

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

InChI

InChI=1S/C43H66N8O12S/c1-7-24(4)35(42(61)51-18-9-11-33(51)39(58)46-29(16-19-64-6)37(56)48-31(43(62)63)22-34(53)54)49-38(57)30(21-26-12-14-27(52)15-13-26)47-40(59)32-10-8-17-50(32)41(60)25(5)45-36(55)28(44)20-23(2)3/h12-15,23-25,28-33,35,52H,7-11,16-22,44H2,1-6H3,(H,45,55)(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,53,54)(H,62,63)/t24-,25-,28-,29-,30-,31-,32-,33-,35-/m0/s1