(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H36BrCl2N3O4S — CID 125077801

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125077801) has the molecular formula C36H36BrCl2N3O4S and a molecular weight of 757.58 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125077801
• Molecular Formula: C36H36BrCl2N3O4S
• Molecular Weight: 757.58 g/mol
• Exact Mass: 755.10
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H36BrCl2N3O4S/c37-28-13-10-16-31(22-28)42(47(45,46)32-17-8-3-9-18-32)25-35(43)41(24-27-19-20-29(38)23-33(27)39)34(21-26-11-4-1-5-12-26)36(44)40-30-14-6-2-7-15-30/h1,3-5,8-13,16-20,22-23,30,34H,2,6-7,14-15,21,24-25H2,(H,40,44)/t34-/m1/s1
• InChIKey: LEGDDSCDYPJTLG-UUWRZZSWSA-N
• XLogP: 8.04
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.58
LogP ≤ 5	8.04
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]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125077801) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is LEGDDSCDYPJTLG-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H36BrCl2N3O4S/c37-28-13-10-16-31(22-28)42(47(45,46)32-17-8-3-9-18-32)25-35(43)41(24-27-19-20-29(38)23-33(27)39)34(21-26-11-4-1-5-12-26)36(44)40-30-14-6-2-7-15-30/h1,3-5,8-13,16-20,22-23,30,34H,2,6-7,14-15,21,24-25H2,(H,40,44)/t34-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 757.58 g/mol, XLogP of 8.04, 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]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125077801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).