benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate

C45H49N3O7 — CID 158049795

About benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate

benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate (PubChem CID 158049795) has the molecular formula C45H49N3O7 and a molecular weight of 743.90 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate
• PubChem CID: 158049795
• Molecular Formula: C45H49N3O7
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.36
• IUPAC Name: benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)OCc4ccccc4)C(=O)NC(C(=O)OC)C(O)c4ccccc4)cc3)nc2)cc1
• InChI: InChI=1S/C45H49N3O7/c1-3-4-5-6-13-26-54-39-24-22-34(23-25-39)38-29-46-43(47-30-38)36-20-18-32(19-21-36)27-37(28-40(49)55-31-33-14-9-7-10-15-33)44(51)48-41(45(52)53-2)42(50)35-16-11-8-12-17-35/h7-12,14-25,29-30,37,41-42,50H,3-6,13,26-28,31H2,1-2H3,(H,48,51)/t37-,41?,42?/m1/s1
• InChIKey: KHUZEIFGVMJYLF-KJALYREFSA-N
• XLogP: 7.84
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate?

The IUPAC name of benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate (CID 158049795) is benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)OCc4ccccc4)C(=O)NC(C(=O)OC)C(O)c4ccccc4)cc3)nc2)cc1.

What is the InChIKey of benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate?

The InChIKey is KHUZEIFGVMJYLF-KJALYREFSA-N. The full InChI is InChI=1S/C45H49N3O7/c1-3-4-5-6-13-26-54-39-24-22-34(23-25-39)38-29-46-43(47-30-38)36-20-18-32(19-21-36)27-37(28-40(49)55-31-33-14-9-7-10-15-33)44(51)48-41(45(52)53-2)42(50)35-16-11-8-12-17-35/h7-12,14-25,29-30,37,41-42,50H,3-6,13,26-28,31H2,1-2H3,(H,48,51)/t37-,41?,42?/m1/s1.

What are the key properties of benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate?

benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate has a molecular weight of 743.90 g/mol, XLogP of 7.84, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 158049795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).