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

C33H36N6O5 — CID 1156001

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

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1156001) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 1156001
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1
• InChI: InChI=1S/C33H36N6O5/c1-23(40)25-6-4-7-27(20-25)39(31(41)22-38-30-10-3-2-9-29(30)35-36-38)32(33(42)34-21-28-8-5-17-44-28)24-11-13-26(14-12-24)37-15-18-43-19-16-37/h2-4,6-7,9-14,20,28,32H,5,8,15-19,21-22H2,1H3,(H,34,42)/t28-,32+/m1/s1
• InChIKey: CYAWWTDLWUOUDR-NSJVFKKDSA-N
• XLogP: 3.54
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 1156001) is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1.

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

The InChIKey is CYAWWTDLWUOUDR-NSJVFKKDSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-23(40)25-6-4-7-27(20-25)39(31(41)22-38-30-10-3-2-9-29(30)35-36-38)32(33(42)34-21-28-8-5-17-44-28)24-11-13-26(14-12-24)37-15-18-43-19-16-37/h2-4,6-7,9-14,20,28,32H,5,8,15-19,21-22H2,1H3,(H,34,42)/t28-,32+/m1/s1.

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

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 596.69 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1156001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).