(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide

C28H33N5O2S — CID 40631994

About (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 40631994) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
• PubChem CID: 40631994
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
• SMILES: CC[C@@H](C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1
• InChI: InChI=1S/C28H33N5O2S/c1-6-19(2)20-13-15-21(16-14-20)33(25(34)18-32-23-11-8-7-10-22(23)30-31-32)26(24-12-9-17-36-24)27(35)29-28(3,4)5/h7-17,19,26H,6,18H2,1-5H3,(H,29,35)/t19-,26+/m1/s1
• InChIKey: CRGGEHPJIGOALG-BCHFMIIMSA-N
• XLogP: 5.70
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide (CID 40631994) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide is CC[C@@H](C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1.

What is the InChIKey of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The InChIKey is CRGGEHPJIGOALG-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-6-19(2)20-13-15-21(16-14-20)33(25(34)18-32-23-11-8-7-10-22(23)30-31-32)26(24-12-9-17-36-24)27(35)29-28(3,4)5/h7-17,19,26H,6,18H2,1-5H3,(H,29,35)/t19-,26+/m1/s1.

What are the key properties of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide?

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 503.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40631994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).