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

C26H24ClF2N3O6 — CID 66768598

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H24ClF2N3O6/c27-18-6-2-1-4-15(18)13-32-20-7-3-5-17(20)23(35)22(24(32)36)31-26(37)30-19(12-21(33)34)14-8-10-16(11-9-14)38-25(28)29/h1-2,4,6,8-11,19,25,35H,3,5,7,12-13H2,(H,33,34)(H2,30,31,37)/t19-/m0/s1
InChIKeyKCXLLUFEABNJTD-IBGZPJMESA-N
MW547.94 g/mol
LogP4.68
Rot. Bonds9

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[4-(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-[4-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 66768598) 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-[4-(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-[4-(difluoromethoxy)phenyl]propanoic acid
PubChem CID66768598
Molecular FormulaC26H24ClF2N3O6
Molecular Weight547.94 g/mol
Exact Mass547.13
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H24ClF2N3O6/c27-18-6-2-1-4-15(18)13-32-20-7-3-5-17(20)23(35)22(24(32)36)31-26(37)30-19(12-21(33)34)14-8-10-16(11-9-14)38-25(28)29/h1-2,4,6,8-11,19,25,35H,3,5,7,12-13H2,(H,33,34)(H2,30,31,37)/t19-/m0/s1
InChIKeyKCXLLUFEABNJTD-IBGZPJMESA-N
XLogP4.68
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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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-[4-(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-[4-(difluoromethoxy)phenyl]propanoic acid (CID 66768598) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[4-(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-[4-(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-[4-(difluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)c2c(n(Cc3ccccc3Cl)c1=O)CCC2)c1ccc(OC(F)F)cc1.
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-[4-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is KCXLLUFEABNJTD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c27-18-6-2-1-4-15(18)13-32-20-7-3-5-17(20)23(35)22(24(32)36)31-26(37)30-19(12-21(33)34)14-8-10-16(11-9-14)38-25(28)29/h1-2,4,6,8-11,19,25,35H,3,5,7,12-13H2,(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-[4-(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-[4-(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-[4-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).