(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide

C30H30FN5O4 — CID 98102459

About (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide (PubChem CID 98102459) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 98102459
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C30H30FN5O4/c31-23-11-5-4-10-22(23)29(30(38)32-21-8-2-1-3-9-21)35(17-20-14-15-26-27(16-20)40-19-39-26)28(37)18-36-25-13-7-6-12-24(25)33-34-36/h4-7,10-16,21,29H,1-3,8-9,17-19H2,(H,32,38)/t29-/m0/s1
• InChIKey: PJQQIJDKGXWTLA-LJAQVGFWSA-N
• XLogP: 4.52
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide (CID 98102459) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The InChIKey is PJQQIJDKGXWTLA-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30FN5O4/c31-23-11-5-4-10-22(23)29(30(38)32-21-8-2-1-3-9-21)35(17-20-14-15-26-27(16-20)40-19-39-26)28(37)18-36-25-13-7-6-12-24(25)33-34-36/h4-7,10-16,21,29H,1-3,8-9,17-19H2,(H,32,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide has a molecular weight of 543.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 98102459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).