(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

C29H35N5O4S — CID 98103254

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (PubChem CID 98103254) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• PubChem CID: 98103254
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccs2)cc1OC
• InChI: InChI=1S/C29H35N5O4S/c1-20(2)13-15-30-29(36)28(26-10-7-17-39-26)33(16-14-21-11-12-24(37-3)25(18-21)38-4)27(35)19-34-23-9-6-5-8-22(23)31-32-34/h5-12,17-18,20,28H,13-16,19H2,1-4H3,(H,30,36)/t28-/m0/s1
• InChIKey: FCXZTOHOPAUTCQ-NDEPHWFRSA-N
• XLogP: 4.48
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (CID 98103254) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccs2)cc1OC.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The InChIKey is FCXZTOHOPAUTCQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-20(2)13-15-30-29(36)28(26-10-7-17-39-26)33(16-14-21-11-12-24(37-3)25(18-21)38-4)27(35)19-34-23-9-6-5-8-22(23)31-32-34/h5-12,17-18,20,28H,13-16,19H2,1-4H3,(H,30,36)/t28-/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide has a molecular weight of 549.70 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98103254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).