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

C29H29N5O5 — CID 1167192

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

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 1167192) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 1167192
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29N5O5/c35-22-13-10-19(11-14-22)28(29(37)30-20-6-2-1-3-7-20)34(21-12-15-25-26(16-21)39-18-38-25)27(36)17-33-24-9-5-4-8-23(24)31-32-33/h4-5,8-16,20,28,35H,1-3,6-7,17-18H2,(H,30,37)/t28-/m1/s1
• InChIKey: GKABMFSFTXHVMG-MUUNZHRXSA-N
• XLogP: 4.09
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 1167192) is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.

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

The InChIKey is GKABMFSFTXHVMG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N5O5/c35-22-13-10-19(11-14-22)28(29(37)30-20-6-2-1-3-7-20)34(21-12-15-25-26(16-21)39-18-38-25)27(36)17-33-24-9-5-4-8-23(24)31-32-33/h4-5,8-16,20,28,35H,1-3,6-7,17-18H2,(H,30,37)/t28-/m1/s1.

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

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 527.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 1167192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).