(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C37H41BrClN3O7S — CID 100675455

About (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100675455) has the molecular formula C37H41BrClN3O7S and a molecular weight of 787.17 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100675455
• Molecular Formula: C37H41BrClN3O7S
• Molecular Weight: 787.17 g/mol
• Exact Mass: 785.15
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C37H41BrClN3O7S/c1-5-6-20-40-37(44)32(21-26-10-8-7-9-11-26)41(24-27-12-14-28(38)15-13-27)36(43)25-42(31-22-29(39)16-18-33(31)47-2)50(45,46)30-17-19-34(48-3)35(23-30)49-4/h7-19,22-23,32H,5-6,20-21,24-25H2,1-4H3,(H,40,44)/t32-/m1/s1
• InChIKey: UEZAYRQOKPHMBF-JGCGQSQUSA-N
• XLogP: 6.88
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.17
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100675455) is (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is UEZAYRQOKPHMBF-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H41BrClN3O7S/c1-5-6-20-40-37(44)32(21-26-10-8-7-9-11-26)41(24-27-12-14-28(38)15-13-27)36(43)25-42(31-22-29(39)16-18-33(31)47-2)50(45,46)30-17-19-34(48-3)35(23-30)49-4/h7-19,22-23,32H,5-6,20-21,24-25H2,1-4H3,(H,40,44)/t32-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 787.17 g/mol, XLogP of 6.88, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100675455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).