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

C28H30N6O6 — CID 1144405

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 1144405) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• PubChem CID: 1144405
• Molecular Formula: C28H30N6O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1
• InChI: InChI=1S/C28H30N6O6/c1-18-9-11-23(40-18)27-30-32-34(31-27)16-25(35)33(15-19-10-12-21-24(14-19)39-17-38-21)26(22-8-5-13-37-22)28(36)29-20-6-3-2-4-7-20/h5,8-14,20,26H,2-4,6-7,15-17H2,1H3,(H,29,36)/t26-/m1/s1
• InChIKey: PIMSQMCHPWBMRL-AREMUKBSSA-N
• XLogP: 3.78
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 1144405) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

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

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1.

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

The InChIKey is PIMSQMCHPWBMRL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-18-9-11-23(40-18)27-30-32-34(31-27)16-25(35)33(15-19-10-12-21-24(14-19)39-17-38-21)26(22-8-5-13-37-22)28(36)29-20-6-3-2-4-7-20/h5,8-14,20,26H,2-4,6-7,15-17H2,1H3,(H,29,36)/t26-/m1/s1.

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 546.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 1144405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).