(2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide

C32H38N2O5S — CID 46123916

About (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide

(2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 46123916) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 46123916
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)C2C[C@H]2c2ccccc2)cc1OC
• InChI: InChI=1S/C32H38N2O5S/c1-37-29-13-12-23(18-30(29)38-2)14-15-33(21-26-11-7-17-40-26)31(35)22-34(20-25-10-6-16-39-25)32(36)28-19-27(28)24-8-4-3-5-9-24/h3-5,7-9,11-13,17-18,25,27-28H,6,10,14-16,19-22H2,1-2H3/t25?,27-,28?/m0/s1
• InChIKey: YCTJYMMVZDOHPQ-QLADNINMSA-N
• XLogP: 5.15
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide (CID 46123916) is (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)C2C[C@H]2c2ccccc2)cc1OC.

What is the InChIKey of (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide?

The InChIKey is YCTJYMMVZDOHPQ-QLADNINMSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-37-29-13-12-23(18-30(29)38-2)14-15-33(21-26-11-7-17-40-26)31(35)22-34(20-25-10-6-16-39-25)32(36)28-19-27(28)24-8-4-3-5-9-24/h3-5,7-9,11-13,17-18,25,27-28H,6,10,14-16,19-22H2,1-2H3/t25?,27-,28?/m0/s1.

What are the key properties of (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide?

(2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 562.73 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 46123916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).