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

C26H24ClF2N3O6 — CID 66768323

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(difluoromethoxy)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-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 66768323) has the molecular formula C26H24ClF2N3O6 and a molecular weight of 547.94 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-(difluoromethoxy)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-(difluoromethoxy)phenyl]propanoic acid
• PubChem CID: 66768323
• Molecular Formula: C26H24ClF2N3O6
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.13
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(difluoromethoxy)phenyl]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C26H24ClF2N3O6/c27-18-9-2-1-5-15(18)13-32-20-10-4-8-17(20)23(35)22(24(32)36)31-26(37)30-19(12-21(33)34)14-6-3-7-16(11-14)38-25(28)29/h1-3,5-7,9,11,19,25,35H,4,8,10,12-13H2,(H,33,34)(H2,30,31,37)/t19-/m0/s1
• InChIKey: BDLHJEJKWOYMAT-IBGZPJMESA-N
• XLogP: 4.68
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	4.68
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-(difluoromethoxy)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-(difluoromethoxy)phenyl]propanoic acid (CID 66768323) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1cccc(OC(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-(difluoromethoxy)phenyl]propanoic acid?

The InChIKey is BDLHJEJKWOYMAT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c27-18-9-2-1-5-15(18)13-32-20-10-4-8-17(20)23(35)22(24(32)36)31-26(37)30-19(12-21(33)34)14-6-3-7-16(11-14)38-25(28)29/h1-3,5-7,9,11,19,25,35H,4,8,10,12-13H2,(H,33,34)(H2,30,31,37)/t19-/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-(difluoromethoxy)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-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 547.94 g/mol, XLogP of 4.68, 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-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).