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

C31H32BrN5O4 — CID 23976068

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976068) has the molecular formula C31H32BrN5O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976068
• Molecular Formula: C31H32BrN5O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C31H32BrN5O4/c32-27-9-4-3-8-26(27)28-31(30(39)34-19-21-10-11-21,18-23-6-1-2-7-24(23)20-35-37-33)36-29(41-28)22-12-14-25(15-13-22)40-17-5-16-38/h1-4,6-9,12-15,21,28,38H,5,10-11,16-20H2,(H,34,39)/t28-,31-/m1/s1
• InChIKey: SKXYYVIHLGTTJU-GRKNLSHJSA-N
• XLogP: 6.05
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.05
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-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23976068) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is SKXYYVIHLGTTJU-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H32BrN5O4/c32-27-9-4-3-8-26(27)28-31(30(39)34-19-21-10-11-21,18-23-6-1-2-7-24(23)20-35-37-33)36-29(41-28)22-12-14-25(15-13-22)40-17-5-16-38/h1-4,6-9,12-15,21,28,38H,5,10-11,16-20H2,(H,34,39)/t28-,31-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 618.53 g/mol, XLogP of 6.05, 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-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).