(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C33H31Br2N3O4 — CID 23863434

About (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863434) has the molecular formula C33H31Br2N3O4 and a molecular weight of 693.44 g/mol. Its IUPAC name is (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863434
• Molecular Formula: C33H31Br2N3O4
• Molecular Weight: 693.44 g/mol
• Exact Mass: 691.07
• IUPAC Name: (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C33H31Br2N3O4/c34-27-13-7-23(8-14-27)21-33(32(40)38-36-22-24-5-2-1-3-6-24)30(25-9-15-28(35)16-10-25)42-31(37-33)26-11-17-29(18-12-26)41-20-4-19-39/h1-3,5-18,30,36,39H,4,19-22H2,(H,38,40)/t30-,33-/m0/s1
• InChIKey: SRPOCNAPAXBTIZ-DITALETJSA-N
• XLogP: 6.29
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863434) is (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

What is the InChIKey of (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is SRPOCNAPAXBTIZ-DITALETJSA-N. The full InChI is InChI=1S/C33H31Br2N3O4/c34-27-13-7-23(8-14-27)21-33(32(40)38-36-22-24-5-2-1-3-6-24)30(25-9-15-28(35)16-10-25)42-31(37-33)26-11-17-29(18-12-26)41-20-4-19-39/h1-3,5-18,30,36,39H,4,19-22H2,(H,38,40)/t30-,33-/m0/s1.

What are the key properties of (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 693.44 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).