(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C30H33FN6O3 — CID 98098505

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098505) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098505
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H33FN6O3/c1-35(2)24-15-11-22(12-16-24)29(30(39)32-18-25-6-5-17-40-25)36(19-21-9-13-23(31)14-10-21)28(38)20-37-27-8-4-3-7-26(27)33-34-37/h3-4,7-16,25,29H,5-6,17-20H2,1-2H3,(H,32,39)/t25-,29-/m0/s1
• InChIKey: BBXHOUDOEMUNCP-SVEHJYQDSA-N
• XLogP: 3.70
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098505) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is BBXHOUDOEMUNCP-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-35(2)24-15-11-22(12-16-24)29(30(39)32-18-25-6-5-17-40-25)36(19-21-9-13-23(31)14-10-21)28(38)20-37-27-8-4-3-7-26(27)33-34-37/h3-4,7-16,25,29H,5-6,17-20H2,1-2H3,(H,32,39)/t25-,29-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).