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

C30H33N5O5 — CID 98098879

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098879) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098879
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)cc1OC
• InChI: InChI=1S/C30H33N5O5/c1-20-9-4-5-11-23(20)29(30(37)31-18-22-10-8-16-40-22)35(21-14-15-26(38-2)27(17-21)39-3)28(36)19-34-25-13-7-6-12-24(25)32-33-34/h4-7,9,11-15,17,22,29H,8,10,16,18-19H2,1-3H3,(H,31,37)/t22-,29+/m1/s1
• InChIKey: STTWWWWCCQJPPC-MNNSJKJDSA-N
• XLogP: 3.83
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098879) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)cc1OC.

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

The InChIKey is STTWWWWCCQJPPC-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-20-9-4-5-11-23(20)29(30(37)31-18-22-10-8-16-40-22)35(21-14-15-26(38-2)27(17-21)39-3)28(36)19-34-25-13-7-6-12-24(25)32-33-34/h4-7,9,11-15,17,22,29H,8,10,16,18-19H2,1-3H3,(H,31,37)/t22-,29+/m1/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 543.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).