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

C28H30ClN3O6 — CID 58767964

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

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 58767964) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanoic acid
• PubChem CID: 58767964
• Molecular Formula: C28H30ClN3O6
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.18
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
• SMILES: CC(C)Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4ccccc4Cl)c2=O)CCC3)c1
• InChI: InChI=1S/C28H30ClN3O6/c1-16(2)38-19-9-5-8-17(13-19)22(14-24(33)34)30-28(37)31-25-26(35)20-10-6-12-23(20)32(27(25)36)15-18-7-3-4-11-21(18)29/h3-5,7-9,11,13,16,22,35H,6,10,12,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
• InChIKey: RRJCPZADXUWVGK-QFIPXVFZSA-N
• XLogP: 4.87
• 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	540.02
LogP ≤ 5	4.87
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanoic acid (CID 58767964) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4ccccc4Cl)c2=O)CCC3)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-propan-2-yloxyphenyl)propanoic acid?

The InChIKey is RRJCPZADXUWVGK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-16(2)38-19-9-5-8-17(13-19)22(14-24(33)34)30-28(37)31-25-26(35)20-10-6-12-23(20)32(27(25)36)15-18-7-3-4-11-21(18)29/h3-5,7-9,11,13,16,22,35H,6,10,12,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t22-/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-propan-2-yloxyphenyl)propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 540.02 g/mol, XLogP of 4.87, 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-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 58767964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).