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

C33H36BrCl2N3O6 — CID 23947733

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

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23947733) has the molecular formula C33H36BrCl2N3O6 and a molecular weight of 721.48 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)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-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23947733
• Molecular Formula: C33H36BrCl2N3O6
• Molecular Weight: 721.48 g/mol
• Exact Mass: 719.12
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)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)NNCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C33H36BrCl2N3O6/c1-32(2,3)45-28(41)15-16-33(31(42)39-37-20-21-9-14-26(35)27(36)19-21)29(24-7-4-5-8-25(24)34)44-30(38-33)22-10-12-23(13-11-22)43-18-6-17-40/h4-5,7-14,19,29,37,40H,6,15-18,20H2,1-3H3,(H,39,42)/t29-,33-/m0/s1
• InChIKey: MAXAZRZRNOUJMU-ZQAZVOLISA-N
• XLogP: 6.72
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.48
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-bromophenyl)-4-[[(3,4-dichlorophenyl)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-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23947733) is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)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-bromophenyl)-4-[[(3,4-dichlorophenyl)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-bromophenyl)-4-[[(3,4-dichlorophenyl)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)NNCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is MAXAZRZRNOUJMU-ZQAZVOLISA-N. The full InChI is InChI=1S/C33H36BrCl2N3O6/c1-32(2,3)45-28(41)15-16-33(31(42)39-37-20-21-9-14-26(35)27(36)19-21)29(24-7-4-5-8-25(24)34)44-30(38-33)22-10-12-23(13-11-22)43-18-6-17-40/h4-5,7-14,19,29,37,40H,6,15-18,20H2,1-3H3,(H,39,42)/t29-,33-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 721.48 g/mol, XLogP of 6.72, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).