3-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]ethanoylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-cyclohexyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]ethanoylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-cyclohexyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-cyclohexyl-propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methyl-1-imidazolyl)butyl]phenyl]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-3-cyclohexylpropanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-cyclohexyl-propionic acid; 2,2,2-trifluoroacetic acid Formula: C38H54F6N6O10 MolecularWeight: 868.859979

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C3CCCCC3.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(=O)O)C3CCCCC3.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C34H52N6O6.2C2HF3O2/c1-24-36-18-20-40(24)19-8-6-9-25-13-15-26(16-14-25)21-31(42)37-30(23-41)34(46)38-28(12-5-7-17-35)33(45)39-29(22-32(43)44)27-10-3-2-4-11-27;2*3-2(4,5)1(6)7/h13-16,18,20,27-30,41H,2-12,17,19,21-23,35H2,1H3,(H,37,42)(H,38,46)(H,39,45)(H,43,44);2*(H,6,7)/t28-,29?,30-;;/m0../s1