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

C29H31N5O5 — CID 25312180

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312180) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312180
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1
• InChI: InChI=1S/C29H31N5O5/c1-37-21-15-13-20(14-16-21)28(29(36)30-18-22-8-7-17-39-22)34(25-11-5-6-12-26(25)38-2)27(35)19-33-24-10-4-3-9-23(24)31-32-33/h3-6,9-16,22,28H,7-8,17-19H2,1-2H3,(H,30,36)/t22-,28+/m1/s1
• InChIKey: IFXUFXMGYBLUIV-DFHRPNOPSA-N
• XLogP: 3.52
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.52
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]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312180) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1.

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

The InChIKey is IFXUFXMGYBLUIV-DFHRPNOPSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-37-21-15-13-20(14-16-21)28(29(36)30-18-22-8-7-17-39-22)34(25-11-5-6-12-26(25)38-2)27(35)19-33-24-10-4-3-9-23(24)31-32-33/h3-6,9-16,22,28H,7-8,17-19H2,1-2H3,(H,30,36)/t22-,28+/m1/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 529.60 g/mol, XLogP of 3.52, 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]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).