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

C25H30N6O5 — CID 1153719

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 1153719) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 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-cyclopentylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
• PubChem CID: 1153719
• Molecular Formula: C25H30N6O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.23
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)o2)n1
• InChI: InChI=1S/C25H30N6O5/c1-3-19(25(33)26-18-6-4-5-7-18)30(13-17-9-11-20-22(12-17)35-15-34-20)23(32)14-31-28-24(27-29-31)21-10-8-16(2)36-21/h8-12,18-19H,3-7,13-15H2,1-2H3,(H,26,33)/t19-/m1/s1
• InChIKey: KNXJZPZWKWUKGD-LJQANCHMSA-N
• XLogP: 2.84
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-cyclopentylbutanamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (CID 1153719) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide.

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-cyclopentylbutanamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide is CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)o2)n1.

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

The InChIKey is KNXJZPZWKWUKGD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-3-19(25(33)26-18-6-4-5-7-18)30(13-17-9-11-20-22(12-17)35-15-34-20)23(32)14-31-28-24(27-29-31)21-10-8-16(2)36-21/h8-12,18-19H,3-7,13-15H2,1-2H3,(H,26,33)/t19-/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-cyclopentylbutanamide?

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 494.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-cyclopentylbutanamide is sourced from PubChem (CID 1153719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).