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

C30H34N6O4 — CID 98098475

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098475) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098475
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H34N6O4/c1-34(2)22-12-10-21(11-13-22)29(30(38)31-19-25-7-6-18-40-25)36(23-14-16-24(39-3)17-15-23)28(37)20-35-27-9-5-4-8-26(27)32-33-35/h4-5,8-17,25,29H,6-7,18-20H2,1-3H3,(H,31,38)/t25-,29-/m1/s1
• InChIKey: KESCJWUBFJOTMD-VAVYLYDRSA-N
• XLogP: 3.58
• TPSA: 101.82 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	542.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098475) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is KESCJWUBFJOTMD-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-34(2)22-12-10-21(11-13-22)29(30(38)31-19-25-7-6-18-40-25)36(23-14-16-24(39-3)17-15-23)28(37)20-35-27-9-5-4-8-26(27)32-33-35/h4-5,8-17,25,29H,6-7,18-20H2,1-3H3,(H,31,38)/t25-,29-/m1/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 542.64 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).