(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C23H27BrCl2N2O2S — CID 100736316

About (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100736316) has the molecular formula C23H27BrCl2N2O2S and a molecular weight of 546.36 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100736316
• Molecular Formula: C23H27BrCl2N2O2S
• Molecular Weight: 546.36 g/mol
• Exact Mass: 544.04
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H27BrCl2N2O2S/c1-15(2)11-27-23(30)16(3)28(12-17-4-7-19(24)8-5-17)22(29)14-31-13-18-6-9-20(25)21(26)10-18/h4-10,15-16H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1
• InChIKey: HTGZHNPFGRPMEV-MRXNPFEDSA-N
• XLogP: 6.18
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.36
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100736316) is (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is HTGZHNPFGRPMEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O2S/c1-15(2)11-27-23(30)16(3)28(12-17-4-7-19(24)8-5-17)22(29)14-31-13-18-6-9-20(25)21(26)10-18/h4-10,15-16H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 546.36 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100736316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).