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

C39H46N4O5 — CID 155084922

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

N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-ethylbenzamide (PubChem CID 155084922) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 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-ethylbenzamide.

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-ethylbenzamide
• PubChem CID: 155084922
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-ethylbenzamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(CC)cc4)C(=O)N4CC(C(O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C39H46N4O5/c1-3-5-6-7-8-21-48-34-19-17-29(18-20-34)32-23-40-36(41-24-32)30-13-11-28(12-14-30)22-35(38(45)43-25-33(26-43)39(46)47)42-37(44)31-15-9-27(4-2)10-16-31/h9-20,23-24,33,35,39,46-47H,3-8,21-22,25-26H2,1-2H3,(H,42,44)/t35-/m0/s1
• InChIKey: BIBHOQQLYLBRNP-DHUJRADRSA-N
• XLogP: 5.83
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-ethylbenzamide?

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-ethylbenzamide (CID 155084922) is N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-ethylbenzamide.

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-ethylbenzamide?

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-ethylbenzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(CC)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-ethylbenzamide?

The InChIKey is BIBHOQQLYLBRNP-DHUJRADRSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-3-5-6-7-8-21-48-34-19-17-29(18-20-34)32-23-40-36(41-24-32)30-13-11-28(12-14-30)22-35(38(45)43-25-33(26-43)39(46)47)42-37(44)31-15-9-27(4-2)10-16-31/h9-20,23-24,33,35,39,46-47H,3-8,21-22,25-26H2,1-2H3,(H,42,44)/t35-/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-ethylbenzamide?

N-[(2S)-1-[3-(dihydroxymethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-4-ethylbenzamide has a molecular weight of 650.82 g/mol, XLogP of 5.83, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethylbenzamide is sourced from PubChem (CID 155084922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).