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

C23H26Cl4N2O2S — CID 100590336

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

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 100590336) has the molecular formula C23H26Cl4N2O2S and a molecular weight of 536.35 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• PubChem CID: 100590336
• Molecular Formula: C23H26Cl4N2O2S
• Molecular Weight: 536.35 g/mol
• Exact Mass: 534.05
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H26Cl4N2O2S/c1-4-14(2)28-23(31)15(3)29(11-16-5-7-18(24)20(26)9-16)22(30)13-32-12-17-6-8-19(25)21(27)10-17/h5-10,14-15H,4,11-13H2,1-3H3,(H,28,31)/t14-,15-/m1/s1
• InChIKey: MLVMZMWVWIGRNY-HUUCEWRRSA-N
• XLogP: 6.87
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 100590336) is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

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

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

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

The InChIKey is MLVMZMWVWIGRNY-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2S/c1-4-14(2)28-23(31)15(3)29(11-16-5-7-18(24)20(26)9-16)22(30)13-32-12-17-6-8-19(25)21(27)10-17/h5-10,14-15H,4,11-13H2,1-3H3,(H,28,31)/t14-,15-/m1/s1.

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

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 536.35 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 100590336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).