2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H36ClN3O5S — CID 98422045

About 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 98422045) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 98422045
• Molecular Formula: C30H36ClN3O5S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C[C@@H]2CCCO2)C(=O)Nc2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C30H36ClN3O5S/c1-21-9-11-26(40-21)19-33(14-13-22-10-12-27(37-2)28(16-22)38-3)29(35)20-34(18-25-8-5-15-39-25)30(36)32-24-7-4-6-23(31)17-24/h4,6-7,9-12,16-17,25H,5,8,13-15,18-20H2,1-3H3,(H,32,36)/t25-/m0/s1
• InChIKey: GBTNKKDHTBJGDK-VWLOTQADSA-N
• XLogP: 6.01
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 98422045) is 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C[C@@H]2CCCO2)C(=O)Nc2cccc(Cl)c2)cc1OC.

What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is GBTNKKDHTBJGDK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-21-9-11-26(40-21)19-33(14-13-22-10-12-27(37-2)28(16-22)38-3)29(35)20-34(18-25-8-5-15-39-25)30(36)32-24-7-4-6-23(31)17-24/h4,6-7,9-12,16-17,25H,5,8,13-15,18-20H2,1-3H3,(H,32,36)/t25-/m0/s1.

What are the key properties of 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 586.15 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 98422045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).