(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37Br2N3O4S — CID 125087536

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125087536) has the molecular formula C36H37Br2N3O4S and a molecular weight of 767.58 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125087536
• Molecular Formula: C36H37Br2N3O4S
• Molecular Weight: 767.58 g/mol
• Exact Mass: 765.09
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H37Br2N3O4S/c37-29-15-10-14-28(22-29)25-40(34(23-27-12-4-1-5-13-27)36(43)39-31-17-6-2-7-18-31)35(42)26-41(32-19-11-16-30(38)24-32)46(44,45)33-20-8-3-9-21-33/h1,3-5,8-16,19-22,24,31,34H,2,6-7,17-18,23,25-26H2,(H,39,43)/t34-/m1/s1
• InChIKey: VFVZYNISZTXQRZ-UUWRZZSWSA-N
• XLogP: 7.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.58
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125087536) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VFVZYNISZTXQRZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37Br2N3O4S/c37-29-15-10-14-28(22-29)25-40(34(23-27-12-4-1-5-13-27)36(43)39-31-17-6-2-7-18-31)35(42)26-41(32-19-11-16-30(38)24-32)46(44,45)33-20-8-3-9-21-33/h1,3-5,8-16,19-22,24,31,34H,2,6-7,17-18,23,25-26H2,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 767.58 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).