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

C39H45F3N4O6S — CID 123189217

IUPAC2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C39H45F3N4O6S/c1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51)
InChIKeyBQLAAVKMXMZOIG-UHFFFAOYSA-N
MW754.87 g/mol
LogP7.35
Rot. Bonds17

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid (PubChem CID 123189217) has the molecular formula C39H45F3N4O6S and a molecular weight of 754.87 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
PubChem CID123189217
Molecular FormulaC39H45F3N4O6S
Molecular Weight754.87 g/mol
Exact Mass754.30
IUPAC Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C39H45F3N4O6S/c1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51)
InChIKeyBQLAAVKMXMZOIG-UHFFFAOYSA-N
XLogP7.35
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid (CID 123189217) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
The InChIKey is BQLAAVKMXMZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N4O6S/c1-5-6-7-8-9-20-52-28-16-14-25(15-17-28)27-22-43-34(44-23-27)26-12-10-24(11-13-26)21-29(35(48)46-32(37(50)51)33(47)39(40,41)42)45-36(49)30-18-19-31(53-30)38(2,3)4/h10-19,22-23,29,32-33,47H,5-9,20-21H2,1-4H3,(H,45,49)(H,46,48)(H,50,51).
What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid?
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid has a molecular weight of 754.87 g/mol, XLogP of 7.35, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4,4,4-trifluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 123189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).