(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H37BrClN3O5S — CID 100520781

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100520781) has the molecular formula C36H37BrClN3O5S and a molecular weight of 739.13 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100520781
• Molecular Formula: C36H37BrClN3O5S
• Molecular Weight: 739.13 g/mol
• Exact Mass: 737.13
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H37BrClN3O5S/c1-46-32-18-20-33(21-19-32)47(44,45)41(31-16-14-29(38)15-17-31)25-35(42)40(24-27-10-7-11-28(37)22-27)34(23-26-8-3-2-4-9-26)36(43)39-30-12-5-6-13-30/h2-4,7-11,14-22,30,34H,5-6,12-13,23-25H2,1H3,(H,39,43)/t34-/m0/s1
• InChIKey: PAVPBFLYQWLMCB-UMSFTDKQSA-N
• XLogP: 7.01
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.13
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100520781) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is PAVPBFLYQWLMCB-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37BrClN3O5S/c1-46-32-18-20-33(21-19-32)47(44,45)41(31-16-14-29(38)15-17-31)25-35(42)40(24-27-10-7-11-28(37)22-27)34(23-26-8-3-2-4-9-26)36(43)39-30-12-5-6-13-30/h2-4,7-11,14-22,30,34H,5-6,12-13,23-25H2,1H3,(H,39,43)/t34-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 739.13 g/mol, XLogP of 7.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100520781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).