(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37BrClN3O5S — CID 125088866

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125088866) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125088866
• Molecular Formula: C35H37BrClN3O5S
• Molecular Weight: 727.12 g/mol
• Exact Mass: 725.13
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C35H37BrClN3O5S/c1-25(2)22-38-35(42)32(20-26-11-6-4-7-12-26)39(23-27-13-10-14-28(36)19-27)34(41)24-40(29-17-18-33(45-3)31(37)21-29)46(43,44)30-15-8-5-9-16-30/h4-19,21,25,32H,20,22-24H2,1-3H3,(H,38,42)/t32-/m1/s1
• InChIKey: WDAJIGCBXGZWLT-JGCGQSQUSA-N
• XLogP: 6.72
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.12
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125088866) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1Cl.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is WDAJIGCBXGZWLT-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-25(2)22-38-35(42)32(20-26-11-6-4-7-12-26)39(23-27-13-10-14-28(36)19-27)34(41)24-40(29-17-18-33(45-3)31(37)21-29)46(43,44)30-15-8-5-9-16-30/h4-19,21,25,32H,20,22-24H2,1-3H3,(H,38,42)/t32-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125088866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).