tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate

C37H39F3N4O7S2 — CID 131749112

About tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate

tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate (PubChem CID 131749112) has the molecular formula C37H39F3N4O7S2 and a molecular weight of 772.87 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
• PubChem CID: 131749112
• Molecular Formula: C37H39F3N4O7S2
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.22
• IUPAC Name: tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CN(C(=O)[C@H](Cc2ccc(-c3ncc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cn3)cc2)NC(=O)c2ccc(C(C)(C)C)s2)C1
• InChI: InChI=1S/C37H39F3N4O7S2/c1-35(2,3)30-16-15-29(52-30)32(45)43-28(33(46)44-20-26(21-44)34(47)50-36(4,5)6)17-22-7-9-24(10-8-22)31-41-18-25(19-42-31)23-11-13-27(14-12-23)51-53(48,49)37(38,39)40/h7-16,18-19,26,28H,17,20-21H2,1-6H3,(H,43,45)/t28-/m0/s1
• InChIKey: JYEJVKAJJYHFND-NDEPHWFRSA-N
• XLogP: 6.54
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate (CID 131749112) is tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(C(=O)[C@H](Cc2ccc(-c3ncc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cn3)cc2)NC(=O)c2ccc(C(C)(C)C)s2)C1.

What is the InChIKey of tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The InChIKey is JYEJVKAJJYHFND-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H39F3N4O7S2/c1-35(2,3)30-16-15-29(52-30)32(45)43-28(33(46)44-20-26(21-44)34(47)50-36(4,5)6)17-22-7-9-24(10-8-22)31-41-18-25(19-42-31)23-11-13-27(14-12-23)51-53(48,49)37(38,39)40/h7-16,18-19,26,28H,17,20-21H2,1-6H3,(H,43,45)/t28-/m0/s1.

What are the key properties of tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate has a molecular weight of 772.87 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 131749112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).