methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate

C31H40N4O4 — CID 121406510

About methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate

methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate (PubChem CID 121406510) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
• PubChem CID: 121406510
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
• SMILES: CCCCCCCOc1ccc(C2=CNC(c3ccc(C[C@H](N)C(=O)N4CC(C(=O)OC)C4)cc3)N=C2)cc1
• InChI: InChI=1S/C31H40N4O4/c1-3-4-5-6-7-16-39-27-14-12-23(13-15-27)25-18-33-29(34-19-25)24-10-8-22(9-11-24)17-28(32)30(36)35-20-26(21-35)31(37)38-2/h8-15,18-19,26,28-29,33H,3-7,16-17,20-21,32H2,1-2H3/t28-,29?/m0/s1
• InChIKey: BPMPIFRVGYZJEP-XLTVJXRZSA-N
• XLogP: 4.25
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate (CID 121406510) is methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate is CCCCCCCOc1ccc(C2=CNC(c3ccc(C[C@H](N)C(=O)N4CC(C(=O)OC)C4)cc3)N=C2)cc1.

What is the InChIKey of methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

The InChIKey is BPMPIFRVGYZJEP-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-3-4-5-6-7-16-39-27-14-12-23(13-15-27)25-18-33-29(34-19-25)24-10-8-22(9-11-24)17-28(32)30(36)35-20-26(21-35)31(37)38-2/h8-15,18-19,26,28-29,33H,3-7,16-17,20-21,32H2,1-2H3/t28-,29?/m0/s1.

What are the key properties of methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate?

methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2S)-2-amino-3-[4-[5-(4-heptoxyphenyl)-1,2-dihydropyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 121406510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).