(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

C35H35BrN2O6 — CID 23806636

About (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806636) has the molecular formula C35H35BrN2O6 and a molecular weight of 659.58 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806636
• Molecular Formula: C35H35BrN2O6
• Molecular Weight: 659.58 g/mol
• Exact Mass: 658.17
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)NCc2ccccc2OC)c1
• InChI: InChI=1S/C35H35BrN2O6/c1-41-29-12-7-11-25(21-29)32-35(22-26-9-3-5-13-30(26)36,34(40)37-23-27-10-4-6-14-31(27)42-2)38-33(44-32)24-15-17-28(18-16-24)43-20-8-19-39/h3-7,9-18,21,32,39H,8,19-20,22-23H2,1-2H3,(H,37,40)/t32-,35-/m1/s1
• InChIKey: KUOXQBSDOYRMPV-FHPVIJFVSA-N
• XLogP: 6.04
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	6.04
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 (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23806636) is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)NCc2ccccc2OC)c1.

What is the InChIKey of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is KUOXQBSDOYRMPV-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H35BrN2O6/c1-41-29-12-7-11-25(21-29)32-35(22-26-9-3-5-13-30(26)36,34(40)37-23-27-10-4-6-14-31(27)42-2)38-33(44-32)24-15-17-28(18-16-24)43-20-8-19-39/h3-7,9-18,21,32,39H,8,19-20,22-23H2,1-2H3,(H,37,40)/t32-,35-/m1/s1.

What are the key properties of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 659.58 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).