N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C28H31N3O6S — CID 133213991

About N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133213991) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133213991
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H31N3O6S/c1-30(38(2,34)35)19-27(32)31(18-22-11-7-4-8-12-22)24(15-21-9-5-3-6-10-21)28(33)29-17-23-13-14-25-26(16-23)37-20-36-25/h3-14,16,24H,15,17-20H2,1-2H3,(H,29,33)
• InChIKey: PRZXOWOOMKRCPK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133213991) is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is PRZXOWOOMKRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-30(38(2,34)35)19-27(32)31(18-22-11-7-4-8-12-22)24(15-21-9-5-3-6-10-21)28(33)29-17-23-13-14-25-26(16-23)37-20-36-25/h3-14,16,24H,15,17-20H2,1-2H3,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.64 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133213991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).