(2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C23H27Cl2N3O6 — CID 69041525

About (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 69041525) has the molecular formula C23H27Cl2N3O6 and a molecular weight of 512.39 g/mol. Its IUPAC name is (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 69041525
• Molecular Formula: C23H27Cl2N3O6
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.13
• IUPAC Name: (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(Cc2cc(Cl)cc(Cl)c2)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C23H27Cl2N3O6/c1-23(2,3)34-22(33)26-8-4-5-18(21(31)32)28-20(30)17-7-6-16(27-19(17)29)11-13-9-14(24)12-15(25)10-13/h6-7,9-10,12,18H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1
• InChIKey: OSDFHZCKLMAAPB-SFHVURJKSA-N
• XLogP: 3.76
• TPSA: 137.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 69041525) is (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(Cc2cc(Cl)cc(Cl)c2)[nH]c1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is OSDFHZCKLMAAPB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27Cl2N3O6/c1-23(2,3)34-22(33)26-8-4-5-18(21(31)32)28-20(30)17-7-6-16(27-19(17)29)11-13-9-14(24)12-15(25)10-13/h6-7,9-10,12,18H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1.

What are the key properties of (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 512.39 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 69041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).