(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid

C27H31ClN4O5 — CID 54710567

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid (PubChem CID 54710567) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
• PubChem CID: 54710567
• Molecular Formula: C27H31ClN4O5
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.20
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
• SMILES: CCN(CC)c1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)c1
• InChI: InChI=1S/C27H31ClN4O5/c1-4-31(5-2)20-11-8-10-18(13-20)22(14-23(33)34)29-27(37)30-24-25(35)17(3)15-32(26(24)36)16-19-9-6-7-12-21(19)28/h6-13,15,22,35H,4-5,14,16H2,1-3H3,(H,33,34)(H2,29,30,37)/t22-/m0/s1
• InChIKey: WGJZFXOBILLYRU-QFIPXVFZSA-N
• XLogP: 4.75
• TPSA: 123.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	4.75
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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid (CID 54710567) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid is CCN(CC)c1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)c1.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?

The InChIKey is WGJZFXOBILLYRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-4-31(5-2)20-11-8-10-18(13-20)22(14-23(33)34)29-27(37)30-24-25(35)17(3)15-32(26(24)36)16-19-9-6-7-12-21(19)28/h6-13,15,22,35H,4-5,14,16H2,1-3H3,(H,33,34)(H2,29,30,37)/t22-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid has a molecular weight of 527.02 g/mol, XLogP of 4.75, 10 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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 54710567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).