(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C32H36N6O5 — CID 1168396

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1168396) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 1168396
• Molecular Formula: C32H36N6O5
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.27
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1
• InChI: InChI=1S/C32H36N6O5/c1-41-26-7-4-6-25(20-26)38(30(39)22-37-29-10-3-2-9-28(29)34-35-37)31(32(40)33-21-27-8-5-17-43-27)23-11-13-24(14-12-23)36-15-18-42-19-16-36/h2-4,6-7,9-14,20,27,31H,5,8,15-19,21-22H2,1H3,(H,33,40)/t27-,31-/m1/s1
• InChIKey: CLSJPRGGHBXWLU-DLFZDVPBSA-N
• XLogP: 3.35
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 1168396) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1.

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

The InChIKey is CLSJPRGGHBXWLU-DLFZDVPBSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-41-26-7-4-6-25(20-26)38(30(39)22-37-29-10-3-2-9-28(29)34-35-37)31(32(40)33-21-27-8-5-17-43-27)23-11-13-24(14-12-23)36-15-18-42-19-16-36/h2-4,6-7,9-14,20,27,31H,5,8,15-19,21-22H2,1H3,(H,33,40)/t27-,31-/m1/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 584.68 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1168396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).