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

C30H33N5O6 — CID 98098682

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098682) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098682
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C30H33N5O6/c1-38-21-15-13-20(14-16-21)35(27(36)19-34-25-11-5-4-10-24(25)32-33-34)28(30(37)31-18-22-8-7-17-41-22)23-9-6-12-26(39-2)29(23)40-3/h4-6,9-16,22,28H,7-8,17-19H2,1-3H3,(H,31,37)/t22-,28+/m1/s1
• InChIKey: FXGSXTINNZYVFZ-DFHRPNOPSA-N
• XLogP: 3.53
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• 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	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098682) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1.

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

The InChIKey is FXGSXTINNZYVFZ-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-38-21-15-13-20(14-16-21)35(27(36)19-34-25-11-5-4-10-24(25)32-33-34)28(30(37)31-18-22-8-7-17-41-22)23-9-6-12-26(39-2)29(23)40-3/h4-6,9-16,22,28H,7-8,17-19H2,1-3H3,(H,31,37)/t22-,28+/m1/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 559.62 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).