(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C31H38BrN3O5S — CID 125099758

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125099758) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 125099758
• Molecular Formula: C31H38BrN3O5S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 643.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38BrN3O5S/c1-21-11-14-26(15-12-21)41(38,39)35(27-17-22(2)13-16-28(27)40-7)20-29(36)34(19-24-9-8-10-25(32)18-24)23(3)30(37)33-31(4,5)6/h8-18,23H,19-20H2,1-7H3,(H,33,37)/t23-/m1/s1
• InChIKey: GSXNSFITZKZQMT-HSZRJFAPSA-N
• XLogP: 5.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125099758) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The InChIKey is GSXNSFITZKZQMT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-21-11-14-26(15-12-21)41(38,39)35(27-17-22(2)13-16-28(27)40-7)20-29(36)34(19-24-9-8-10-25(32)18-24)23(3)30(37)33-31(4,5)6/h8-18,23H,19-20H2,1-7H3,(H,33,37)/t23-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 644.63 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125099758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).