(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C29H33N5O4 — CID 1152290

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1152290) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 1152290
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1
• InChI: InChI=1S/C29H33N5O4/c1-3-37-23-16-14-22(15-17-23)34(27(35)19-33-25-12-8-7-11-24(25)31-32-33)28(26-18-13-20(2)38-26)29(36)30-21-9-5-4-6-10-21/h7-8,11-18,21,28H,3-6,9-10,19H2,1-2H3,(H,30,36)/t28-/m0/s1
• InChIKey: ONFOICRNHONAJZ-NDEPHWFRSA-N
• XLogP: 4.95
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 1152290) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is ONFOICRNHONAJZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-3-37-23-16-14-22(15-17-23)34(27(35)19-33-25-12-8-7-11-24(25)31-32-33)28(26-18-13-20(2)38-26)29(36)30-21-9-5-4-6-10-21/h7-8,11-18,21,28H,3-6,9-10,19H2,1-2H3,(H,30,36)/t28-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 515.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1152290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).