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

C30H31N5O5 — CID 1167221

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

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 1167221) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 1167221
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C30H31N5O5/c36-23-13-11-21(12-14-23)29(30(38)31-22-6-2-1-3-7-22)34(17-20-10-15-26-27(16-20)40-19-39-26)28(37)18-35-25-9-5-4-8-24(25)32-33-35/h4-5,8-16,22,29,36H,1-3,6-7,17-19H2,(H,31,38)/t29-/m0/s1
• InChIKey: NIZMZONINSUFLN-LJAQVGFWSA-N
• XLogP: 4.08
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 1167221) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is NIZMZONINSUFLN-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31N5O5/c36-23-13-11-21(12-14-23)29(30(38)31-22-6-2-1-3-7-22)34(17-20-10-15-26-27(16-20)40-19-39-26)28(37)18-35-25-9-5-4-8-24(25)32-33-35/h4-5,8-16,22,29,36H,1-3,6-7,17-19H2,(H,31,38)/t29-/m0/s1.

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

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 541.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 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-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 1167221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).