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

C34H31Br2N3O6 — CID 23891708

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

(4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891708) has the molecular formula C34H31Br2N3O6 and a molecular weight of 737.44 g/mol. Its IUPAC name is (4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-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'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891708
• Molecular Formula: C34H31Br2N3O6
• Molecular Weight: 737.44 g/mol
• Exact Mass: 735.06
• IUPAC Name: (4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccc2c(c1)OCO2)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C34H31Br2N3O6/c35-26-9-2-22(3-10-26)19-34(33(41)39-37-20-23-4-15-29-30(18-23)44-21-43-29)31(24-5-11-27(36)12-6-24)45-32(38-34)25-7-13-28(14-8-25)42-17-1-16-40/h2-15,18,31,37,40H,1,16-17,19-21H2,(H,39,41)/t31-,34-/m0/s1
• InChIKey: GRPVDVGJTRQXHL-VBTAUBHQSA-N
• XLogP: 6.02
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.44
LogP ≤ 5	6.02
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 (4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-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'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23891708) is (4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-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'-(1,3-benzodioxol-5-ylmethyl)-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'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccc2c(c1)OCO2)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is GRPVDVGJTRQXHL-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H31Br2N3O6/c35-26-9-2-22(3-10-26)19-34(33(41)39-37-20-23-4-15-29-30(18-23)44-21-43-29)31(24-5-11-27(36)12-6-24)45-32(38-34)25-7-13-28(14-8-25)42-17-1-16-40/h2-15,18,31,37,40H,1,16-17,19-21H2,(H,39,41)/t31-,34-/m0/s1.

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

(4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 737.44 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).