(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

C30H33N5O5 — CID 98100693

About (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 98100693) 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]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 98100693
• 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]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H33N5O5/c1-5-38-22-13-11-21(12-14-22)28(29(37)31-30(2,3)4)34(17-20-10-15-25-26(16-20)40-19-39-25)27(36)18-35-24-9-7-6-8-23(24)32-33-35/h6-16,28H,5,17-19H2,1-4H3,(H,31,37)/t28-/m0/s1
• InChIKey: HWNMCZLQDYDCHY-NDEPHWFRSA-N
• XLogP: 4.24
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.24
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]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 98100693) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is HWNMCZLQDYDCHY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-5-38-22-13-11-21(12-14-22)28(29(37)31-30(2,3)4)34(17-20-10-15-25-26(16-20)40-19-39-25)27(36)18-35-24-9-7-6-8-23(24)32-33-35/h6-16,28H,5,17-19H2,1-4H3,(H,31,37)/t28-/m0/s1.

What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 4.24, 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-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98100693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).