N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

C32H40N4O6S — CID 4509151

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 4509151) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 4509151
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C32H40N4O6S/c1-23-7-9-26(20-27(23)36(39)40)32(38)35(17-16-33-13-5-6-14-33)22-31(37)34(21-30-24(2)12-18-43-30)15-11-25-8-10-28(41-3)29(19-25)42-4/h7-10,12,18-20H,5-6,11,13-17,21-22H2,1-4H3
• InChIKey: LRQSBHIHIBBCFN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 4509151) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is LRQSBHIHIBBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-23-7-9-26(20-27(23)36(39)40)32(38)35(17-16-33-13-5-6-14-33)22-31(37)34(21-30-24(2)12-18-43-30)15-11-25-8-10-28(41-3)29(19-25)42-4/h7-10,12,18-20H,5-6,11,13-17,21-22H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 608.76 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 4509151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).