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

C34H31Br2N5O4 — CID 23748422

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748422) has the molecular formula C34H31Br2N5O4 and a molecular weight of 733.46 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748422
• Molecular Formula: C34H31Br2N5O4
• Molecular Weight: 733.46 g/mol
• Exact Mass: 731.07
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C34H31Br2N5O4/c35-27-12-6-23(7-13-27)18-19-38-33(43)34(22-26-4-1-2-5-30(26)40-41-37)31(24-8-14-28(36)15-9-24)45-32(39-34)25-10-16-29(17-11-25)44-21-3-20-42/h1-2,4-17,31,42H,3,18-22H2,(H,38,43)/t31-,34-/m1/s1
• InChIKey: UKCZUVQUPIKIKC-QIKUIUABSA-N
• XLogP: 7.77
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.46
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748422) is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is UKCZUVQUPIKIKC-QIKUIUABSA-N. The full InChI is InChI=1S/C34H31Br2N5O4/c35-27-12-6-23(7-13-27)18-19-38-33(43)34(22-26-4-1-2-5-30(26)40-41-37)31(24-8-14-28(36)15-9-24)45-32(39-34)25-10-16-29(17-11-25)44-21-3-20-42/h1-2,4-17,31,42H,3,18-22H2,(H,38,43)/t31-,34-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 733.46 g/mol, XLogP of 7.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).