2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34BrN3O4S — CID 5126592

About 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5126592) has the molecular formula C28H34BrN3O4S and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5126592
• Molecular Formula: C28H34BrN3O4S
• Molecular Weight: 588.57 g/mol
• Exact Mass: 587.15
• IUPAC Name: 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2cccc(Br)c2)C(C)C)cc1OC
• InChI: InChI=1S/C28H34BrN3O4S/c1-19(2)32(28(34)30-23-8-6-7-22(29)16-23)18-27(33)31(17-24-11-9-20(3)37-24)14-13-21-10-12-25(35-4)26(15-21)36-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H,30,34)
• InChIKey: YHRCDTJTDZVWKN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5126592) is 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2cccc(Br)c2)C(C)C)cc1OC.

What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is YHRCDTJTDZVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O4S/c1-19(2)32(28(34)30-23-8-6-7-22(29)16-23)18-27(33)31(17-24-11-9-20(3)37-24)14-13-21-10-12-25(35-4)26(15-21)36-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H,30,34).

What are the key properties of 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 588.57 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5126592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).