(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H39N3O4S — CID 125094409

About (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125094409) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125094409
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C31H39N3O4S/c1-23-15-17-27(18-16-23)39(37,38)33(6)22-29(35)34(21-26-14-10-11-24(2)19-26)28(30(36)32-31(3,4)5)20-25-12-8-7-9-13-25/h7-19,28H,20-22H2,1-6H3,(H,32,36)/t28-/m1/s1
• InChIKey: BTESKNSCXUQRQB-MUUNZHRXSA-N
• XLogP: 4.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125094409) is (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is BTESKNSCXUQRQB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-23-15-17-27(18-16-23)39(37,38)33(6)22-29(35)34(21-26-14-10-11-24(2)19-26)28(30(36)32-31(3,4)5)20-25-12-8-7-9-13-25/h7-19,28H,20-22H2,1-6H3,(H,32,36)/t28-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 549.74 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125094409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).