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

C32H35Br2N3O5 — CID 23863979

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

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863979) has the molecular formula C32H35Br2N3O5 and a molecular weight of 701.46 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863979
• Molecular Formula: C32H35Br2N3O5
• Molecular Weight: 701.46 g/mol
• Exact Mass: 699.09
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNC1CCC(O)CC1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C32H35Br2N3O5/c33-23-10-6-21(7-11-23)20-32(31(40)37-36-24-12-14-25(39)15-13-24)29(27-4-1-2-5-28(27)34)42-30(35-32)22-8-16-26(17-9-22)41-19-3-18-38/h1-2,4-11,16-17,24-25,29,36,38-39H,3,12-15,18-20H2,(H,37,40)/t24?,25?,29-,32-/m0/s1
• InChIKey: GBMSGBNCBDCGBO-HYUNUCTBSA-N
• XLogP: 5.40
• TPSA: 112.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23863979) is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNC1CCC(O)CC1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is GBMSGBNCBDCGBO-HYUNUCTBSA-N. The full InChI is InChI=1S/C32H35Br2N3O5/c33-23-10-6-21(7-11-23)20-32(31(40)37-36-24-12-14-25(39)15-13-24)29(27-4-1-2-5-28(27)34)42-30(35-32)22-8-16-26(17-9-22)41-19-3-18-38/h1-2,4-11,16-17,24-25,29,36,38-39H,3,12-15,18-20H2,(H,37,40)/t24?,25?,29-,32-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 701.46 g/mol, XLogP of 5.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).