(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C39H44BrN3O7S — CID 100525713

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100525713) has the molecular formula C39H44BrN3O7S and a molecular weight of 778.77 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100525713
• Molecular Formula: C39H44BrN3O7S
• Molecular Weight: 778.77 g/mol
• Exact Mass: 777.21
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C39H44BrN3O7S/c1-4-50-33-20-18-32(19-21-33)43(51(46,47)34-22-23-36(48-2)37(25-34)49-3)27-38(44)42(26-29-14-16-30(40)17-15-29)35(24-28-10-6-5-7-11-28)39(45)41-31-12-8-9-13-31/h5-7,10-11,14-23,25,31,35H,4,8-9,12-13,24,26-27H2,1-3H3,(H,41,45)/t35-/m0/s1
• InChIKey: RSMWWHOUDQWTDD-DHUJRADRSA-N
• XLogP: 6.76
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.77
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100525713) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is RSMWWHOUDQWTDD-DHUJRADRSA-N. The full InChI is InChI=1S/C39H44BrN3O7S/c1-4-50-33-20-18-32(19-21-33)43(51(46,47)34-22-23-36(48-2)37(25-34)49-3)27-38(44)42(26-29-14-16-30(40)17-15-29)35(24-28-10-6-5-7-11-28)39(45)41-31-12-8-9-13-31/h5-7,10-11,14-23,25,31,35H,4,8-9,12-13,24,26-27H2,1-3H3,(H,41,45)/t35-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 778.77 g/mol, XLogP of 6.76, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100525713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).