(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H35N5O7 — CID 98098656

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098656) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098656
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1OC
• InChI: InChI=1S/C31H35N5O7/c1-39-25-15-14-20(17-27(25)41-3)36(28(37)19-35-24-12-6-5-11-23(24)33-34-35)29(31(38)32-18-21-9-8-16-43-21)22-10-7-13-26(40-2)30(22)42-4/h5-7,10-15,17,21,29H,8-9,16,18-19H2,1-4H3,(H,32,38)/t21-,29+/m0/s1
• InChIKey: VHWGZDHVUCTGAL-KCWXNJEJSA-N
• XLogP: 3.54
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098656) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1OC.

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

The InChIKey is VHWGZDHVUCTGAL-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-39-25-15-14-20(17-27(25)41-3)36(28(37)19-35-24-12-6-5-11-23(24)33-34-35)29(31(38)32-18-21-9-8-16-43-21)22-10-7-13-26(40-2)30(22)42-4/h5-7,10-15,17,21,29H,8-9,16,18-19H2,1-4H3,(H,32,38)/t21-,29+/m0/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 589.65 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).