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

C30H33N5O5 — CID 98102994

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

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98102994) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98102994
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1
• InChI: InChI=1S/C30H33N5O5/c1-20(2)13-14-31-30(37)29(22-7-6-8-23(16-22)38-3)34(17-21-11-12-26-27(15-21)40-19-39-26)28(36)18-35-25-10-5-4-9-24(25)32-33-35/h4-12,15-16,20,29H,13-14,17-19H2,1-3H3,(H,31,37)/t29-/m0/s1
• InChIKey: WRMMCFPWADFUJL-LJAQVGFWSA-N
• XLogP: 4.10
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.10
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-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98102994) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide is COc1cccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1.

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

The InChIKey is WRMMCFPWADFUJL-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-20(2)13-14-31-30(37)29(22-7-6-8-23(16-22)38-3)34(17-21-11-12-26-27(15-21)40-19-39-26)28(36)18-35-25-10-5-4-9-24(25)32-33-35/h4-12,15-16,20,29H,13-14,17-19H2,1-3H3,(H,31,37)/t29-/m0/s1.

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

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 4.10, 11 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-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98102994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).