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

C46H51FN4O4S — CID 121406533

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

tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate (PubChem CID 121406533) has the molecular formula C46H51FN4O4S and a molecular weight of 775.00 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
• PubChem CID: 121406533
• Molecular Formula: C46H51FN4O4S
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.36
• IUPAC Name: tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
• SMILES: CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)c(F)c2)cc1
• InChI: InChI=1S/C46H51FN4O4S/c1-8-9-10-29-11-15-31(16-12-29)33-19-20-36(37(47)24-33)34-25-48-41(49-26-34)32-17-13-30(14-18-32)23-38(50-42(52)39-21-22-40(56-39)45(2,3)4)43(53)51-27-35(28-51)44(54)55-46(5,6)7/h11-22,24-26,35,38H,8-10,23,27-28H2,1-7H3,(H,50,52)/t38-/m0/s1
• InChIKey: GMKPARPFBSUOAR-LHEWISCISA-N
• XLogP: 9.46
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate (CID 121406533) is tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate.

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

The canonical SMILES for tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate is CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)c(F)c2)cc1.

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

The InChIKey is GMKPARPFBSUOAR-LHEWISCISA-N. The full InChI is InChI=1S/C46H51FN4O4S/c1-8-9-10-29-11-15-31(16-12-29)33-19-20-36(37(47)24-33)34-25-48-41(49-26-34)32-17-13-30(14-18-32)23-38(50-42(52)39-21-22-40(56-39)45(2,3)4)43(53)51-27-35(28-51)44(54)55-46(5,6)7/h11-22,24-26,35,38H,8-10,23,27-28H2,1-7H3,(H,50,52)/t38-/m0/s1.

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

tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate has a molecular weight of 775.00 g/mol, XLogP of 9.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 121406533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).