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

C31H35N5O6 — CID 98098293

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098293) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098293
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H35N5O6/c1-39-26-13-7-4-9-22(26)19-35(29(37)20-36-25-12-6-5-11-24(25)33-34-36)30(31(38)32-18-23-10-8-16-42-23)21-14-15-27(40-2)28(17-21)41-3/h4-7,9,11-15,17,23,30H,8,10,16,18-20H2,1-3H3,(H,32,38)/t23-,30+/m1/s1
• InChIKey: VVXAHJSNMOYJBA-DJUQAAIZSA-N
• XLogP: 3.52
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098293) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1.

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

The InChIKey is VVXAHJSNMOYJBA-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-39-26-13-7-4-9-22(26)19-35(29(37)20-36-25-12-6-5-11-24(25)33-34-36)30(31(38)32-18-23-10-8-16-42-23)21-14-15-27(40-2)28(17-21)41-3/h4-7,9,11-15,17,23,30H,8,10,16,18-20H2,1-3H3,(H,32,38)/t23-,30+/m1/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 573.65 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).