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

C39H43BrClN3O7S — CID 125080906

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

(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125080906) has the molecular formula C39H43BrClN3O7S and a molecular weight of 813.21 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125080906
• Molecular Formula: C39H43BrClN3O7S
• Molecular Weight: 813.21 g/mol
• Exact Mass: 811.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C39H43BrClN3O7S/c1-49-35-19-17-30(41)23-33(35)44(52(47,48)32-18-20-36(50-2)37(24-32)51-3)26-38(45)43(25-28-13-10-14-29(40)21-28)34(22-27-11-6-4-7-12-27)39(46)42-31-15-8-5-9-16-31/h4,6-7,10-14,17-21,23-24,31,34H,5,8-9,15-16,22,25-26H2,1-3H3,(H,42,46)/t34-/m1/s1
• InChIKey: NBSUUZSVSOZGNB-UUWRZZSWSA-N
• XLogP: 7.41
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.21
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125080906) is (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC.

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

The InChIKey is NBSUUZSVSOZGNB-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H43BrClN3O7S/c1-49-35-19-17-30(41)23-33(35)44(52(47,48)32-18-20-36(50-2)37(24-32)51-3)26-38(45)43(25-28-13-10-14-29(40)21-28)34(22-27-11-6-4-7-12-27)39(46)42-31-15-8-5-9-16-31/h4,6-7,10-14,17-21,23-24,31,34H,5,8-9,15-16,22,25-26H2,1-3H3,(H,42,46)/t34-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 813.21 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125080906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).