(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl3N3O4S — CID 100700767

About (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100700767) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100700767
• Molecular Formula: C29H32Cl3N3O4S
• Molecular Weight: 625.02 g/mol
• Exact Mass: 623.12
• IUPAC Name: (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H32Cl3N3O4S/c1-3-4-17-33-29(37)27(18-21-9-6-5-7-10-21)34(19-24-25(31)11-8-12-26(24)32)28(36)20-35(40(2,38)39)23-15-13-22(30)14-16-23/h5-16,27H,3-4,17-20H2,1-2H3,(H,33,37)/t27-/m0/s1
• InChIKey: VXKAZTDGKGEMGY-MHZLTWQESA-N
• XLogP: 5.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	5.97
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 (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100700767) is (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is VXKAZTDGKGEMGY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-3-4-17-33-29(37)27(18-21-9-6-5-7-10-21)34(19-24-25(31)11-8-12-26(24)32)28(36)20-35(40(2,38)39)23-15-13-22(30)14-16-23/h5-16,27H,3-4,17-20H2,1-2H3,(H,33,37)/t27-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100700767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).