N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C29H34N2O4S — CID 93114623

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 93114623) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 93114623
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C29H34N2O4S/c1-4-22(3)31(28(32)13-11-23-8-6-5-7-9-23)19-29(33)30(18-27-21(2)14-15-36-27)17-24-10-12-25-26(16-24)35-20-34-25/h5-10,12,14-16,22H,4,11,13,17-20H2,1-3H3/t22-/m0/s1
• InChIKey: MUPKOWWYLDCYCL-QFIPXVFZSA-N
• XLogP: 5.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 93114623) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)CCc1ccccc1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is MUPKOWWYLDCYCL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-4-22(3)31(28(32)13-11-23-8-6-5-7-9-23)19-29(33)30(18-27-21(2)14-15-36-27)17-24-10-12-25-26(16-24)35-20-34-25/h5-10,12,14-16,22H,4,11,13,17-20H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 506.67 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 93114623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).