(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide

C34H30FN7O2S — CID 17037518

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 17037518) has the molecular formula C34H30FN7O2S and a molecular weight of 619.73 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 17037518
• Molecular Formula: C34H30FN7O2S
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.22
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
• SMILES: CN(C)c1ccc(NC(=O)[C@H](c2ccc(F)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C34H30FN7O2S/c1-40(2)27-18-16-26(17-19-27)36-34(44)33(24-12-14-25(35)15-13-24)41(20-31-37-29(22-45-31)23-8-4-3-5-9-23)32(43)21-42-30-11-7-6-10-28(30)38-39-42/h3-19,22,33H,20-21H2,1-2H3,(H,36,44)/t33-/m0/s1
• InChIKey: NFKSHFPOSZVAHR-XIFFEERXSA-N
• XLogP: 6.17
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide (CID 17037518) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide is CN(C)c1ccc(NC(=O)[C@H](c2ccc(F)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is NFKSHFPOSZVAHR-XIFFEERXSA-N. The full InChI is InChI=1S/C34H30FN7O2S/c1-40(2)27-18-16-26(17-19-27)36-34(44)33(24-12-14-25(35)15-13-24)41(20-31-37-29(22-45-31)23-8-4-3-5-9-23)32(43)21-42-30-11-7-6-10-28(30)38-39-42/h3-19,22,33H,20-21H2,1-2H3,(H,36,44)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 619.73 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 17037518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).