2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide

C30H36ClN3O6S — CID 133214495

About 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (PubChem CID 133214495) has the molecular formula C30H36ClN3O6S and a molecular weight of 602.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• PubChem CID: 133214495
• Molecular Formula: C30H36ClN3O6S
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• SMILES: COc1ccc(CCNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C30H36ClN3O6S/c1-33(41(4,37)38)21-29(35)34(20-24-10-13-25(31)14-11-24)26(18-22-8-6-5-7-9-22)30(36)32-17-16-23-12-15-27(39-2)28(19-23)40-3/h5-15,19,26H,16-18,20-21H2,1-4H3,(H,32,36)
• InChIKey: HXABAZPIOMLMQI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (CID 133214495) is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is COc1ccc(CCNC(=O)C(Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The InChIKey is HXABAZPIOMLMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O6S/c1-33(41(4,37)38)21-29(35)34(20-24-10-13-25(31)14-11-24)26(18-22-8-6-5-7-9-22)30(36)32-17-16-23-12-15-27(39-2)28(19-23)40-3/h5-15,19,26H,16-18,20-21H2,1-4H3,(H,32,36).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 602.15 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 133214495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).