(2R)-2-[[(2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2R)-2-[[(2S)-2-[[[3-(3-ethyl-1-methyl-3-azepanyl)phenoxy]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[3-(3-ethyl-1-methyl-azepan-3-yl)phenoxy]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C28H45N3O5 MolecularWeight: 503.674

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)OC1=CC=CC(=C1)C2(CCCCN(C2)C)CC

Isomeric SMILES

CCC(C)[C@@H](C(=O)N[C@H](C(C)CC)C(=O)O)NC(=O)OC1=CC=CC(=C1)C2(CCCCN(C2)C)CC

InChI

InChI=1S/C28H45N3O5/c1-7-19(4)23(25(32)29-24(26(33)34)20(5)8-2)30-27(35)36-22-14-12-13-21(17-22)28(9-3)15-10-11-16-31(6)18-28/h12-14,17,19-20,23-24H,7-11,15-16,18H2,1-6H3,(H,29,32)(H,30,35)(H,33,34)/t19?,20?,23-,24+,28?/m0/s1