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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C45H65N13O13 MolecularWeight: 996.0769

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)N

InChI

InChI=1S/C45H65N13O13/c1-5-24(4)37(57-41(66)33(20-60)54-38(63)29(46)14-26-16-47-21-50-26)44(69)58-12-6-7-34(58)42(67)55-32(19-59)39(64)49-18-35(62)52-30(15-27-17-48-22-51-27)40(65)56-36(23(2)3)43(68)53-31(45(70)71)13-25-8-10-28(61)11-9-25/h8-11,16-17,21-24,29-34,36-37,59-61H,5-7,12-15,18-20,46H2,1-4H3,(H,47,50)(H,48,51)(H,49,64)(H,52,62)(H,53,68)(H,54,63)(H,55,67)(H,56,65)(H,57,66)(H,70,71)/t24-,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1