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

C33H30BrClN2O4 — CID 23976137

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976137) has the molecular formula C33H30BrClN2O4 and a molecular weight of 633.97 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976137
• Molecular Formula: C33H30BrClN2O4
• Molecular Weight: 633.97 g/mol
• Exact Mass: 632.11
• IUPAC Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cccc(Cl)c1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C33H30BrClN2O4/c34-29-13-5-4-12-28(29)30-33(21-23-8-2-1-3-9-23,32(39)36-22-24-10-6-11-26(35)20-24)37-31(41-30)25-14-16-27(17-15-25)40-19-7-18-38/h1-6,8-17,20,30,38H,7,18-19,21-22H2,(H,36,39)/t30-,33-/m1/s1
• InChIKey: NBDNITLCEAPQDV-LXANVCGNSA-N
• XLogP: 6.68
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.97
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23976137) is (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cccc(Cl)c1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is NBDNITLCEAPQDV-LXANVCGNSA-N. The full InChI is InChI=1S/C33H30BrClN2O4/c34-29-13-5-4-12-28(29)30-33(21-23-8-2-1-3-9-23,32(39)36-22-24-10-6-11-26(35)20-24)37-31(41-30)25-14-16-27(17-15-25)40-19-7-18-38/h1-6,8-17,20,30,38H,7,18-19,21-22H2,(H,36,39)/t30-,33-/m1/s1.

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 633.97 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).