(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H26Cl2N2O4 — CID 100697488

About (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100697488) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100697488
• Molecular Formula: C23H26Cl2N2O4
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.13
• IUPAC Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26Cl2N2O4/c1-14(2)26-23(29)15(3)27(12-17-6-7-18(24)11-19(17)25)22(28)9-5-16-4-8-20-21(10-16)31-13-30-20/h4,6-8,10-11,14-15H,5,9,12-13H2,1-3H3,(H,26,29)/t15-/m0/s1
• InChIKey: HDWKZXXBXRSBBH-HNNXBMFYSA-N
• XLogP: 4.60
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100697488) is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is HDWKZXXBXRSBBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-14(2)26-23(29)15(3)27(12-17-6-7-18(24)11-19(17)25)22(28)9-5-16-4-8-20-21(10-16)31-13-30-20/h4,6-8,10-11,14-15H,5,9,12-13H2,1-3H3,(H,26,29)/t15-/m0/s1.

What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 465.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100697488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).