(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

C23H29Cl2N3O4S — CID 100505363

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100505363) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
• PubChem CID: 100505363
• Molecular Formula: C23H29Cl2N3O4S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C23H29Cl2N3O4S/c1-5-12-26-23(30)17(3)27(14-18-8-11-20(24)21(25)13-18)22(29)15-28(33(4,31)32)19-9-6-16(2)7-10-19/h6-11,13,17H,5,12,14-15H2,1-4H3,(H,26,30)/t17-/m0/s1
• InChIKey: QLABMQKOMFJWKS-KRWDZBQOSA-N
• XLogP: 4.01
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 100505363) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

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

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.

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

The InChIKey is QLABMQKOMFJWKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-5-12-26-23(30)17(3)27(14-18-8-11-20(24)21(25)13-18)22(29)15-28(33(4,31)32)19-9-6-16(2)7-10-19/h6-11,13,17H,5,12,14-15H2,1-4H3,(H,26,30)/t17-/m0/s1.

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

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 514.48 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100505363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).