(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H33N5O6 — CID 98098440

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098440) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098440
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C30H33N5O6/c1-39-22-12-9-20(10-13-22)18-34(28(37)19-35-25-8-4-3-7-24(25)32-33-35)29(21-11-14-26(36)27(16-21)40-2)30(38)31-17-23-6-5-15-41-23/h3-4,7-14,16,23,29,36H,5-6,15,17-19H2,1-2H3,(H,31,38)/t23-,29+/m1/s1
• InChIKey: BYXAYBLXRPVHAA-BTYSJIOQSA-N
• XLogP: 3.22
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098440) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)c(OC)c2)cc1.

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

The InChIKey is BYXAYBLXRPVHAA-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-39-22-12-9-20(10-13-22)18-34(28(37)19-35-25-8-4-3-7-24(25)32-33-35)29(21-11-14-26(36)27(16-21)40-2)30(38)31-17-23-6-5-15-41-23/h3-4,7-14,16,23,29,36H,5-6,15,17-19H2,1-2H3,(H,31,38)/t23-,29+/m1/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 559.62 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).