(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]glutaric acid Formula: C42H64N10O15 MolecularWeight: 949.01556

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N

InChI

InChI=1S/C42H64N10O15/c1-5-21(4)34(40(64)50-33(20(2)3)39(63)47-26(42(66)67)13-15-32(57)58)51-38(62)29-7-6-16-52(29)41(65)28(17-22-8-10-23(54)11-9-22)49-37(61)27(18-31(45)56)48-36(60)25(12-14-30(44)55)46-35(59)24(43)19-53/h8-11,20-21,24-29,33-34,53-54H,5-7,12-19,43H2,1-4H3,(H2,44,55)(H2,45,56)(H,46,59)(H,47,63)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,57,58)(H,66,67)/t21-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1