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

C30H35N5O2S — CID 40581278

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 40581278) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
• PubChem CID: 40581278
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
• SMILES: CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C30H35N5O2S/c1-30(2,3)31-29(37)28(26-14-9-19-38-26)35(23-17-15-22(16-18-23)21-10-5-4-6-11-21)27(36)20-34-25-13-8-7-12-24(25)32-33-34/h7-9,12-19,21,28H,4-6,10-11,20H2,1-3H3,(H,31,37)/t28-/m0/s1
• InChIKey: RAAZHGHRRXSBBV-NDEPHWFRSA-N
• XLogP: 6.23
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	6.23
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-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (CID 40581278) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1.

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

The InChIKey is RAAZHGHRRXSBBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-30(2,3)31-29(37)28(26-14-9-19-38-26)35(23-17-15-22(16-18-23)21-10-5-4-6-11-21)27(36)20-34-25-13-8-7-12-24(25)32-33-34/h7-9,12-19,21,28H,4-6,10-11,20H2,1-3H3,(H,31,37)/t28-/m0/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 529.71 g/mol, XLogP of 6.23, 7 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-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40581278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).