(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid

C26H31ClN4O4 — CID 68675179

About (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid

(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid (PubChem CID 68675179) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid
• PubChem CID: 68675179
• Molecular Formula: C26H31ClN4O4
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.20
• IUPAC Name: (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid
• SMILES: Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(Cl)c1N
• InChI: InChI=1S/C26H31ClN4O4/c1-16-12-17(14-21(27)24(16)28)13-19(25(33)34)15-23(32)30-9-7-20(8-10-30)31-11-6-18-4-2-3-5-22(18)29-26(31)35/h2-5,12,14,19-20H,6-11,13,15,28H2,1H3,(H,29,35)(H,33,34)/t19-/m0/s1
• InChIKey: YBWJRPTUXAAUTC-IBGZPJMESA-N
• XLogP: 3.95
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid?

The IUPAC name of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid (CID 68675179) is (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid.

What is the SMILES notation for (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid?

The canonical SMILES for (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid is Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(Cl)c1N.

What is the InChIKey of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid?

The InChIKey is YBWJRPTUXAAUTC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-16-12-17(14-21(27)24(16)28)13-19(25(33)34)15-23(32)30-9-7-20(8-10-30)31-11-6-18-4-2-3-5-22(18)29-26(31)35/h2-5,12,14,19-20H,6-11,13,15,28H2,1H3,(H,29,35)(H,33,34)/t19-/m0/s1.

What are the key properties of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid?

(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid has a molecular weight of 499.01 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 68675179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).