(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

C23H27Cl3N2O2S — CID 100726177

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 100726177) has the molecular formula C23H27Cl3N2O2S and a molecular weight of 501.91 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
• PubChem CID: 100726177
• Molecular Formula: C23H27Cl3N2O2S
• Molecular Weight: 501.91 g/mol
• Exact Mass: 500.09
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1
• InChI: InChI=1S/C23H27Cl3N2O2S/c1-4-15(3)27-23(30)21(5-2)28(13-16-6-11-19(25)20(26)12-16)22(29)14-31-18-9-7-17(24)8-10-18/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,21+/m0/s1
• InChIKey: XMJMYSSJFWMXDW-YCRPNKLZSA-N
• XLogP: 6.46
• 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	501.91
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (CID 100726177) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?

The InChIKey is XMJMYSSJFWMXDW-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H27Cl3N2O2S/c1-4-15(3)27-23(30)21(5-2)28(13-16-6-11-19(25)20(26)12-16)22(29)14-31-18-9-7-17(24)8-10-18/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,21+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 501.91 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100726177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).