2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide

C40H54N4O5S — CID 155084832

About 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide

2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide (PubChem CID 155084832) has the molecular formula C40H54N4O5S and a molecular weight of 702.96 g/mol. Its IUPAC name is 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide
• PubChem CID: 155084832
• Molecular Formula: C40H54N4O5S
• Molecular Weight: 702.96 g/mol
• Exact Mass: 702.38
• IUPAC Name: 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(O)c4ccc(C(C)(C)C)s4)C(=O)NCCCCC(O)O)cc3)nc2)cc1
• InChI: InChI=1S/C40H54N4O5S/c1-5-6-7-8-11-24-49-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(38(47)41-23-10-9-12-36(45)46)44-39(48)34-21-22-35(50-34)40(2,3)4/h13-22,26-27,33,36,39,44-46,48H,5-12,23-25H2,1-4H3,(H,41,47)
• InChIKey: ZQHOLAZIOFARDT-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 136.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.96
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide?

The IUPAC name of 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide (CID 155084832) is 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide.

What is the SMILES notation for 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide?

The canonical SMILES for 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(O)c4ccc(C(C)(C)C)s4)C(=O)NCCCCC(O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide?

The InChIKey is ZQHOLAZIOFARDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O5S/c1-5-6-7-8-11-24-49-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(38(47)41-23-10-9-12-36(45)46)44-39(48)34-21-22-35(50-34)40(2,3)4/h13-22,26-27,33,36,39,44-46,48H,5-12,23-25H2,1-4H3,(H,41,47).

What are the key properties of 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide?

2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide has a molecular weight of 702.96 g/mol, XLogP of 7.31, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-tert-butylthiophen-2-yl)-hydroxymethyl]amino]-N-(5,5-dihydroxypentyl)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanamide is sourced from PubChem (CID 155084832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).