(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

C27H25ClF3N3O6 — CID 66768161

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (PubChem CID 66768161) has the molecular formula C27H25ClF3N3O6 and a molecular weight of 579.96 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• PubChem CID: 66768161
• Molecular Formula: C27H25ClF3N3O6
• Molecular Weight: 579.96 g/mol
• Exact Mass: 579.14
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OCC(F)(F)F)c1
• InChI: InChI=1S/C27H25ClF3N3O6/c28-19-9-2-1-5-16(19)13-34-21-10-4-8-18(21)24(37)23(25(34)38)33-26(39)32-20(12-22(35)36)15-6-3-7-17(11-15)40-14-27(29,30)31/h1-3,5-7,9,11,20,37H,4,8,10,12-14H2,(H,35,36)(H2,32,33,39)/t20-/m0/s1
• InChIKey: QMOHPOOAUSMGNE-FQEVSTJZSA-N
• XLogP: 5.02
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (CID 66768161) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OCC(F)(F)F)c1.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?

The InChIKey is QMOHPOOAUSMGNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25ClF3N3O6/c28-19-9-2-1-5-16(19)13-34-21-10-4-8-18(21)24(37)23(25(34)38)33-26(39)32-20(12-22(35)36)15-6-3-7-17(11-15)40-14-27(29,30)31/h1-3,5-7,9,11,20,37H,4,8,10,12-14H2,(H,35,36)(H2,32,33,39)/t20-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid has a molecular weight of 579.96 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).