(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide

C31H34N6O6 — CID 1144503

About (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide

(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1144503) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 1144503
• Molecular Formula: C31H34N6O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.25
• IUPAC Name: (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1
• InChI: InChI=1S/C31H34N6O6/c1-20-8-14-26(43-20)29(31(39)32-22-6-4-3-5-7-22)37(23-11-15-25-27(18-23)42-17-16-41-25)28(38)19-36-34-30(33-35-36)21-9-12-24(40-2)13-10-21/h8-15,18,22,29H,3-7,16-17,19H2,1-2H3,(H,32,39)/t29-/m0/s1
• InChIKey: KOVIQBJYCBJMOY-LJAQVGFWSA-N
• XLogP: 4.24
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide (CID 1144503) is (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide is COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is KOVIQBJYCBJMOY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-20-8-14-26(43-20)29(31(39)32-22-6-4-3-5-7-22)37(23-11-15-25-27(18-23)42-17-16-41-25)28(38)19-36-34-30(33-35-36)21-9-12-24(40-2)13-10-21/h8-15,18,22,29H,3-7,16-17,19H2,1-2H3,(H,32,39)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 586.65 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1144503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).