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

C48H45Br2N3O6 — CID 23975775

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

(4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975775) has the molecular formula C48H45Br2N3O6 and a molecular weight of 919.71 g/mol. Its IUPAC name is (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975775
• Molecular Formula: C48H45Br2N3O6
• Molecular Weight: 919.71 g/mol
• Exact Mass: 917.17
• IUPAC Name: (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C48H45Br2N3O6/c49-39-21-16-35(17-22-39)31-48(45(41-14-7-8-15-42(41)50)59-46(52-48)38-19-23-40(24-20-38)56-29-9-28-54)47(55)53-51-27-26-34-18-25-43(57-32-36-10-3-1-4-11-36)44(30-34)58-33-37-12-5-2-6-13-37/h1-8,10-25,30,45,51,54H,9,26-29,31-33H2,(H,53,55)/t45-,48-/m0/s1
• InChIKey: SGWMCAYACHAVEF-PSCNNDFWSA-N
• XLogP: 9.49
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.71
LogP ≤ 5	9.49
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'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975775) is (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-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'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is SGWMCAYACHAVEF-PSCNNDFWSA-N. The full InChI is InChI=1S/C48H45Br2N3O6/c49-39-21-16-35(17-22-39)31-48(45(41-14-7-8-15-42(41)50)59-46(52-48)38-19-23-40(24-20-38)56-29-9-28-54)47(55)53-51-27-26-34-18-25-43(57-32-36-10-3-1-4-11-36)44(30-34)58-33-37-12-5-2-6-13-37/h1-8,10-25,30,45,51,54H,9,26-29,31-33H2,(H,53,55)/t45-,48-/m0/s1.

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

(4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 919.71 g/mol, XLogP of 9.49, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).