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

C34H41N5O6 — CID 23778396

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778396) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778396
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2CN=[N+]=[N-])C(=O)NCCCOC(C)C)c1
• InChI: InChI=1S/C34H41N5O6/c1-24(2)43-19-7-17-36-33(41)34(22-27-9-4-5-10-28(27)23-37-39-35)31(26-11-6-12-30(21-26)42-3)45-32(38-34)25-13-15-29(16-14-25)44-20-8-18-40/h4-6,9-16,21,24,31,40H,7-8,17-20,22-23H2,1-3H3,(H,36,41)/t31-,34-/m1/s1
• InChIKey: UAPXGYYPXLAIES-QIKUIUABSA-N
• XLogP: 5.70
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23778396) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2CN=[N+]=[N-])C(=O)NCCCOC(C)C)c1.

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

The InChIKey is UAPXGYYPXLAIES-QIKUIUABSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-24(2)43-19-7-17-36-33(41)34(22-27-9-4-5-10-28(27)23-37-39-35)31(26-11-6-12-30(21-26)42-3)45-32(38-34)25-13-15-29(16-14-25)44-20-8-18-40/h4-6,9-16,21,24,31,40H,7-8,17-20,22-23H2,1-3H3,(H,36,41)/t31-,34-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 5.70, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).