(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C33H36ClN3O4S — CID 100628439

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100628439) has the molecular formula C33H36ClN3O4S and a molecular weight of 606.19 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100628439
• Molecular Formula: C33H36ClN3O4S
• Molecular Weight: 606.19 g/mol
• Exact Mass: 605.21
• IUPAC Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H36ClN3O4S/c1-3-4-19-35-33(39)31(21-25-11-6-5-7-12-25)37(23-26-13-10-16-29(34)20-26)32(38)24-36(2)42(40,41)30-18-17-27-14-8-9-15-28(27)22-30/h5-18,20,22,31H,3-4,19,21,23-24H2,1-2H3,(H,35,39)/t31-/m0/s1
• InChIKey: LZFYQQOYWFATGG-HKBQPEDESA-N
• XLogP: 5.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.19
LogP ≤ 5	5.67
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-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 100628439) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is LZFYQQOYWFATGG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36ClN3O4S/c1-3-4-19-35-33(39)31(21-25-11-6-5-7-12-25)37(23-26-13-10-16-29(34)20-26)32(38)24-36(2)42(40,41)30-18-17-27-14-8-9-15-28(27)22-30/h5-18,20,22,31H,3-4,19,21,23-24H2,1-2H3,(H,35,39)/t31-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 606.19 g/mol, XLogP of 5.67, 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-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100628439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).