1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C40H46F2N4O5S — CID 123689034

About 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 123689034) has the molecular formula C40H46F2N4O5S and a molecular weight of 732.89 g/mol. Its IUPAC name is 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 123689034
• Molecular Formula: C40H46F2N4O5S
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.32
• IUPAC Name: 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H46F2N4O5S/c1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50)
• InChIKey: OSSKPRGCFWAHMA-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 123689034) is 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.

What is the InChIKey of 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is OSSKPRGCFWAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N4O5S/c1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50).

What are the key properties of 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 732.89 g/mol, XLogP of 8.23, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 123689034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).