(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

C₂₅H₃₁N₅O₅S — CID 155531896

About (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 155531896) has the molecular formula C₂₅H₃₁N₅O₅S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
• PubChem CID: 155531896
• Molecular Formula: C₂₅H₃₁N₅O₅S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C25H31N5O5S/c1-17-8-10-20(11-9-17)36(34,35)30-21(15-22(31)29-25(2,3)4)24(33)28-13-12-27-23(32)19-7-5-6-18(14-19)16-26/h5-11,14,21,30H,12-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
• InChIKey: PTZGUXXLZVHWFC-NRFANRHFSA-N
• XLogP: 1.36
• TPSA: 157.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?

The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 155531896) is (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?

The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C#N)c2)cc1.

What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?

The InChIKey is PTZGUXXLZVHWFC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-17-8-10-20(11-9-17)36(34,35)30-21(15-22(31)29-25(2,3)4)24(33)28-13-12-27-23(32)19-7-5-6-18(14-19)16-26/h5-11,14,21,30H,12-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1.

What are the key properties of (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?

(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 513.62 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 155531896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155531896 — identifiers, structure, computed properties (public domain)

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