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

C30H38BrN3O6 — CID 23947171

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

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23947171) has the molecular formula C30H38BrN3O6 and a molecular weight of 616.55 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23947171
• Molecular Formula: C30H38BrN3O6
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.19
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C30H38BrN3O6/c1-29(2,3)40-25(36)15-16-30(28(37)34-32-19-20-5-6-20)26(21-7-11-23(31)12-8-21)39-27(33-30)22-9-13-24(14-10-22)38-18-4-17-35/h7-14,20,26,32,35H,4-6,15-19H2,1-3H3,(H,34,37)/t26-,30-/m0/s1
• InChIKey: FRRHWXWFSADRAR-YZNIXAGQSA-N
• XLogP: 4.62
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	4.62
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-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23947171) is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)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-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is FRRHWXWFSADRAR-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H38BrN3O6/c1-29(2,3)40-25(36)15-16-30(28(37)34-32-19-20-5-6-20)26(21-7-11-23(31)12-8-21)39-27(33-30)22-9-13-24(14-10-22)38-18-4-17-35/h7-14,20,26,32,35H,4-6,15-19H2,1-3H3,(H,34,37)/t26-,30-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 616.55 g/mol, XLogP of 4.62, 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-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).