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

C33H38N6O5 — CID 98098568

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098568) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098568
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C33H38N6O5/c1-42-27-14-8-24(9-15-27)22-38(31(40)23-39-30-7-3-2-6-29(30)35-36-39)32(33(41)34-21-28-5-4-18-44-28)25-10-12-26(13-11-25)37-16-19-43-20-17-37/h2-3,6-15,28,32H,4-5,16-23H2,1H3,(H,34,41)/t28-,32-/m1/s1
• InChIKey: ZJMVLRVUECZNEG-AKGWNBJDSA-N
• XLogP: 3.34
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098568) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1.

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

The InChIKey is ZJMVLRVUECZNEG-AKGWNBJDSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-42-27-14-8-24(9-15-27)22-38(31(40)23-39-30-7-3-2-6-29(30)35-36-39)32(33(41)34-21-28-5-4-18-44-28)25-10-12-26(13-11-25)37-16-19-43-20-17-37/h2-3,6-15,28,32H,4-5,16-23H2,1H3,(H,34,41)/t28-,32-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 598.70 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).