(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

C30H33N5O4 — CID 1167208

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 1167208) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 1167208
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C30H33N5O4/c1-39-25-11-7-8-21(18-25)19-34(28(37)20-35-27-13-6-5-12-26(27)32-33-35)29(22-14-16-24(36)17-15-22)30(38)31-23-9-3-2-4-10-23/h5-8,11-18,23,29,36H,2-4,9-10,19-20H2,1H3,(H,31,38)/t29-/m1/s1
• InChIKey: XWWGKEMTRXCPIP-GDLZYMKVSA-N
• XLogP: 4.36
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 1167208) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1.

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

The InChIKey is XWWGKEMTRXCPIP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-39-25-11-7-8-21(18-25)19-34(28(37)20-35-27-13-6-5-12-26(27)32-33-35)29(22-14-16-24(36)17-15-22)30(38)31-23-9-3-2-4-10-23/h5-8,11-18,23,29,36H,2-4,9-10,19-20H2,1H3,(H,31,38)/t29-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 1167208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).