tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C37H46N6O8 — CID 23748158

About tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23748158) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23748158
• Molecular Formula: C37H46N6O8
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.34
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1ccc(OC)c(CCNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1
• InChI: InChI=1S/C37H46N6O8/c1-36(2,3)51-32(45)17-19-37(35(46)42-39-20-18-26-23-29(47-4)15-16-31(26)48-5)33(30-10-7-6-9-27(30)24-40-43-38)50-34(41-37)25-11-13-28(14-12-25)49-22-8-21-44/h6-7,9-16,23,33,39,44H,8,17-22,24H2,1-5H3,(H,42,46)/t33-,37-/m0/s1
• InChIKey: BVFKYUGFPPUNSC-WNOXWKSXSA-N
• XLogP: 5.52
• TPSA: 185.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23748158) is tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is COc1ccc(OC)c(CCNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1.

What is the InChIKey of tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is BVFKYUGFPPUNSC-WNOXWKSXSA-N. The full InChI is InChI=1S/C37H46N6O8/c1-36(2,3)51-32(45)17-19-37(35(46)42-39-20-18-26-23-29(47-4)15-16-31(26)48-5)33(30-10-7-6-9-27(30)24-40-43-38)50-34(41-37)25-11-13-28(14-12-25)49-22-8-21-44/h6-7,9-16,23,33,39,44H,8,17-22,24H2,1-5H3,(H,42,46)/t33-,37-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 702.81 g/mol, XLogP of 5.52, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(2,5-dimethoxyphenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).