(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H37Cl2N3O4S — CID 125105049

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125105049) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125105049
• Molecular Formula: C35H37Cl2N3O4S
• Molecular Weight: 666.67 g/mol
• Exact Mass: 665.19
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: Cc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H37Cl2N3O4S/c1-25-18-19-29(37)22-31(25)40(45(43,44)30-16-9-6-10-17-30)24-33(41)39(23-27-14-11-15-28(36)20-27)32(34(42)38-35(2,3)4)21-26-12-7-5-8-13-26/h5-20,22,32H,21,23-24H2,1-4H3,(H,38,42)/t32-/m1/s1
• InChIKey: YRPOJFDCVSYODH-JGCGQSQUSA-N
• XLogP: 7.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125105049) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is YRPOJFDCVSYODH-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-25-18-19-29(37)22-31(25)40(45(43,44)30-16-9-6-10-17-30)24-33(41)39(23-27-14-11-15-28(36)20-27)32(34(42)38-35(2,3)4)21-26-12-7-5-8-13-26/h5-20,22,32H,21,23-24H2,1-4H3,(H,38,42)/t32-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 7.05, 11 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)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125105049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).