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

C28H29N5O5 — CID 3181682

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

2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 3181682) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• PubChem CID: 3181682
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C28H29N5O5/c34-26(17-33-22-10-5-4-9-21(22)30-31-33)32(16-19-12-13-23-25(15-19)38-18-37-23)27(24-11-6-14-36-24)28(35)29-20-7-2-1-3-8-20/h4-6,9-15,20,27H,1-3,7-8,16-18H2,(H,29,35)
• InChIKey: DVVRWXCVDUMGPJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 3181682) is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is O=C(NC1CCCCC1)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is DVVRWXCVDUMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c34-26(17-33-22-10-5-4-9-21(22)30-31-33)32(16-19-12-13-23-25(15-19)38-18-37-23)27(24-11-6-14-36-24)28(35)29-20-7-2-1-3-8-20/h4-6,9-15,20,27H,1-3,7-8,16-18H2,(H,29,35).

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

2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 515.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3181682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).