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

C44H50N4O7S — CID 123512480

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 123512480) has the molecular formula C44H50N4O7S and a molecular weight of 778.97 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]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 123512480
• Molecular Formula: C44H50N4O7S
• Molecular Weight: 778.97 g/mol
• Exact Mass: 778.34
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(Cc4ccc(O)c(O)c4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C44H50N4O7S/c1-5-6-7-8-9-22-55-33-17-15-30(16-18-33)32-26-45-40(46-27-32)31-13-10-28(11-14-31)23-34(47-42(52)38-20-21-39(56-38)44(2,3)4)41(51)48-35(43(53)54)24-29-12-19-36(49)37(50)25-29/h10-21,25-27,34-35,49-50H,5-9,22-24H2,1-4H3,(H,47,52)(H,48,51)(H,53,54)
• InChIKey: QPKRGIHWSDEKTE-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 170.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.97
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 123512480) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic 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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(Cc4ccc(O)c(O)c4)C(=O)O)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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is QPKRGIHWSDEKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O7S/c1-5-6-7-8-9-22-55-33-17-15-30(16-18-33)32-26-45-40(46-27-32)31-13-10-28(11-14-31)23-34(47-42(52)38-20-21-39(56-38)44(2,3)4)41(51)48-35(43(53)54)24-29-12-19-36(49)37(50)25-29/h10-21,25-27,34-35,49-50H,5-9,22-24H2,1-4H3,(H,47,52)(H,48,51)(H,53,54).

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]-3-(3,4-dihydroxyphenyl)propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 778.97 g/mol, XLogP of 8.08, 18 rotatable bonds, 5 hydrogen bond donors, and 9 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]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 123512480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).