N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide

C38H44N4O6 — CID 155084923

About N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 155084923) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide
• PubChem CID: 155084923
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• IUPAC Name: N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(OC)cc4)C(=O)N4CC(C(O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C38H44N4O6/c1-3-4-5-6-7-20-48-33-18-12-27(13-19-33)30-22-39-35(40-23-30)28-10-8-26(9-11-28)21-34(37(44)42-24-31(25-42)38(45)46)41-36(43)29-14-16-32(47-2)17-15-29/h8-19,22-23,31,34,38,45-46H,3-7,20-21,24-25H2,1-2H3,(H,41,43)/t34-/m0/s1
• InChIKey: PTNRGDSTKKIGHV-UMSFTDKQSA-N
• XLogP: 5.28
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 155084923) is N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(OC)cc4)C(=O)N4CC(C(O)O)C4)cc3)nc2)cc1.

What is the InChIKey of N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The InChIKey is PTNRGDSTKKIGHV-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-3-4-5-6-7-20-48-33-18-12-27(13-19-33)30-22-39-35(40-23-30)28-10-8-26(9-11-28)21-34(37(44)42-24-31(25-42)38(45)46)41-36(43)29-14-16-32(47-2)17-15-29/h8-19,22-23,31,34,38,45-46H,3-7,20-21,24-25H2,1-2H3,(H,41,43)/t34-/m0/s1.

What are the key properties of N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 652.79 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 155084923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).