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

C26H27N5O5 — CID 40624725

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

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 40624725) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
• PubChem CID: 40624725
• Molecular Formula: C26H27N5O5
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N5O5/c1-17(2)11-12-27-26(33)25(22-8-5-13-34-22)31(18-9-10-21-23(14-18)36-16-35-21)24(32)15-30-20-7-4-3-6-19(20)28-29-30/h3-10,13-14,17,25H,11-12,15-16H2,1-2H3,(H,27,33)/t25-/m0/s1
• InChIKey: QDUYLHNIRHUNOG-VWLOTQADSA-N
• XLogP: 3.69
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (CID 40624725) is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.

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

The InChIKey is QDUYLHNIRHUNOG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-17(2)11-12-27-26(33)25(22-8-5-13-34-22)31(18-9-10-21-23(14-18)36-16-35-21)24(32)15-30-20-7-4-3-6-19(20)28-29-30/h3-10,13-14,17,25H,11-12,15-16H2,1-2H3,(H,27,33)/t25-/m0/s1.

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

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 489.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 40624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).