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

C31H34N8O4 — CID 23749274

IUPAC(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C31H34N8O4/c1-2-3-17-34-30(41)31(20-23-9-5-7-12-27(23)37-39-33)28(26-11-6-4-10-24(26)21-35-38-32)43-29(36-31)22-13-15-25(16-14-22)42-19-8-18-40/h4-7,9-16,28,40H,2-3,8,17-21H2,1H3,(H,34,41)/t28-,31-/m1/s1
InChIKeyOZIZGSZYQNGKAN-GRKNLSHJSA-N
MW582.67 g/mol
LogP6.62
Rot. Bonds15

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749274) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID23749274
Molecular FormulaC31H34N8O4
Molecular Weight582.67 g/mol
Exact Mass582.27
IUPAC Name(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C31H34N8O4/c1-2-3-17-34-30(41)31(20-23-9-5-7-12-27(23)37-39-33)28(26-11-6-4-10-24(26)21-35-38-32)43-29(36-31)22-13-15-25(16-14-22)42-19-8-18-40/h4-7,9-16,28,40H,2-3,8,17-21H2,1H3,(H,34,41)/t28-,31-/m1/s1
InChIKeyOZIZGSZYQNGKAN-GRKNLSHJSA-N
XLogP6.62
TPSA177.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23749274) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is CCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].
What is the InChIKey of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The InChIKey is OZIZGSZYQNGKAN-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-2-3-17-34-30(41)31(20-23-9-5-7-12-27(23)37-39-33)28(26-11-6-4-10-24(26)21-35-38-32)43-29(36-31)22-13-15-25(16-14-22)42-19-8-18-40/h4-7,9-16,28,40H,2-3,8,17-21H2,1H3,(H,34,41)/t28-,31-/m1/s1.
What are the key properties of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 582.67 g/mol, XLogP of 6.62, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).