(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid

C27H30N4O5S — CID 3010413

About (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid (PubChem CID 3010413) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
• PubChem CID: 3010413
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-19-14-16-22(17-15-19)37(35,36)31-27(28)29-18-8-13-23(26(33)34)30-25(32)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3,(H,30,32)(H,33,34)(H3,28,29,31)/t23-/m0/s1
• InChIKey: PVVGWDXKXVXJFB-QHCPKHFHSA-N
• XLogP: 2.77
• TPSA: 150.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid (CID 3010413) is (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid?

The InChIKey is PVVGWDXKXVXJFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-19-14-16-22(17-15-19)37(35,36)31-27(28)29-18-8-13-23(26(33)34)30-25(32)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3,(H,30,32)(H,33,34)(H3,28,29,31)/t23-/m0/s1.

What are the key properties of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid?

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid has a molecular weight of 522.63 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid is sourced from PubChem (CID 3010413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).