(2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H31Cl4N3O4S — CID 100683756

About (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100683756) has the molecular formula C29H31Cl4N3O4S and a molecular weight of 659.46 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100683756
• Molecular Formula: C29H31Cl4N3O4S
• Molecular Weight: 659.46 g/mol
• Exact Mass: 657.08
• IUPAC Name: (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H31Cl4N3O4S/c1-3-4-12-34-29(38)27(13-20-8-6-5-7-9-20)35(18-21-10-11-22(30)17-26(21)33)28(37)19-36(41(2,39)40)25-15-23(31)14-24(32)16-25/h5-11,14-17,27H,3-4,12-13,18-19H2,1-2H3,(H,34,38)/t27-/m0/s1
• InChIKey: ARXMSSUKKSIEDC-MHZLTWQESA-N
• XLogP: 6.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.46
LogP ≤ 5	6.62
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-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100683756) is (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is ARXMSSUKKSIEDC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31Cl4N3O4S/c1-3-4-12-34-29(38)27(13-20-8-6-5-7-9-20)35(18-21-10-11-22(30)17-26(21)33)28(37)19-36(41(2,39)40)25-15-23(31)14-24(32)16-25/h5-11,14-17,27H,3-4,12-13,18-19H2,1-2H3,(H,34,38)/t27-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 659.46 g/mol, XLogP of 6.62, 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-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100683756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).