2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C32H45N3O4S — CID 3668947

About 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3668947) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3668947
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H45N3O4S/c1-5-22(2)35(31(37)33-32-17-24-13-25(18-32)15-26(14-24)19-32)21-30(36)34(20-27-7-6-12-40-27)11-10-23-8-9-28(38-3)29(16-23)39-4/h6-9,12,16,22,24-26H,5,10-11,13-15,17-21H2,1-4H3,(H,33,37)
• InChIKey: VBEHZRIKYCZHPC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3668947) is 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is VBEHZRIKYCZHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-5-22(2)35(31(37)33-32-17-24-13-25(18-32)15-26(14-24)19-32)21-30(36)34(20-27-7-6-12-40-27)11-10-23-8-9-28(38-3)29(16-23)39-4/h6-9,12,16,22,24-26H,5,10-11,13-15,17-21H2,1-4H3,(H,33,37).

What are the key properties of 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 567.80 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3668947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).