(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C49H70N12O15 MolecularWeight: 1067.1515

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CN

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CN)O

InChI

InChI=1S/C49H70N12O15/c1-25(2)15-32(55-45(71)36(22-62)58-44(70)34(54-38(66)19-50)16-28-9-7-6-8-10-28)43(69)59-37(23-63)46(72)61-41(27(5)64)48(74)56-33(17-29-11-13-31(65)14-12-29)42(68)52-21-39(67)60-40(26(3)4)47(73)57-35(49(75)76)18-30-20-51-24-53-30/h6-14,20,24-27,32-37,40-41,62-65H,15-19,21-23,50H2,1-5H3,(H,51,53)(H,52,68)(H,54,66)(H,55,71)(H,56,74)(H,57,73)(H,58,70)(H,59,69)(H,60,67)(H,61,72)(H,75,76)/t27-,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1