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

C34H39ClN6O6 — CID 23891823

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

tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23891823) has the molecular formula C34H39ClN6O6 and a molecular weight of 663.18 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]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-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23891823
• Molecular Formula: C34H39ClN6O6
• Molecular Weight: 663.18 g/mol
• Exact Mass: 662.26
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C34H39ClN6O6/c1-33(2,3)47-29(43)17-18-34(32(44)40-37-22-25-10-5-7-12-28(25)35)30(27-11-6-4-9-24(27)21-38-41-36)46-31(39-34)23-13-15-26(16-14-23)45-20-8-19-42/h4-7,9-16,30,37,42H,8,17-22H2,1-3H3,(H,40,44)/t30-,34-/m0/s1
• InChIKey: DCRDAYUJUKJHTC-NHZFLZHXSA-N
• XLogP: 6.11
• TPSA: 167.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.18
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)methylamino]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-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23891823) is tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]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-chlorophenyl)methylamino]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-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is DCRDAYUJUKJHTC-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H39ClN6O6/c1-33(2,3)47-29(43)17-18-34(32(44)40-37-22-25-10-5-7-12-28(25)35)30(27-11-6-4-9-24(27)21-38-41-36)46-31(39-34)23-13-15-26(16-14-23)45-20-8-19-42/h4-7,9-16,30,37,42H,8,17-22H2,1-3H3,(H,40,44)/t30-,34-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 663.18 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[(2-chlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).