(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C35H36Cl3N3O4S — CID 100694138

About (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100694138) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100694138
• Molecular Formula: C35H36Cl3N3O4S
• Molecular Weight: 701.12 g/mol
• Exact Mass: 699.15
• IUPAC Name: (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H36Cl3N3O4S/c1-3-4-20-39-35(43)33(22-26-11-6-5-7-12-26)40(23-27-14-19-30(37)31(38)21-27)34(42)24-41(32-13-9-8-10-25(32)2)46(44,45)29-17-15-28(36)16-18-29/h5-19,21,33H,3-4,20,22-24H2,1-2H3,(H,39,43)/t33-/m1/s1
• InChIKey: NYCVSTFILLGAOX-MGBGTMOVSA-N
• XLogP: 7.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.12
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100694138) is (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is NYCVSTFILLGAOX-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-3-4-20-39-35(43)33(22-26-11-6-5-7-12-26)40(23-27-14-19-30(37)31(38)21-27)34(42)24-41(32-13-9-8-10-25(32)2)46(44,45)29-17-15-28(36)16-18-29/h5-19,21,33H,3-4,20,22-24H2,1-2H3,(H,39,43)/t33-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).