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

C33H43N3O4S — CID 125111560

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

(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125111560) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125111560
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H43N3O4S/c1-24(2)28-16-18-29(19-17-28)36(41(7,39)40)23-31(37)35(22-27-15-11-12-25(3)20-27)30(32(38)34-33(4,5)6)21-26-13-9-8-10-14-26/h8-20,24,30H,21-23H2,1-7H3,(H,34,38)/t30-/m1/s1
• InChIKey: WYSRHVVAHXSYQW-SSEXGKCCSA-N
• XLogP: 5.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 125111560) is (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

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

The InChIKey is WYSRHVVAHXSYQW-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-24(2)28-16-18-29(19-17-28)36(41(7,39)40)23-31(37)35(22-27-15-11-12-25(3)20-27)30(32(38)34-33(4,5)6)21-26-13-9-8-10-14-26/h8-20,24,30H,21-23H2,1-7H3,(H,34,38)/t30-/m1/s1.

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

(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 577.79 g/mol, XLogP of 5.44, 11 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-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125111560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).