[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate

C26H28N2O5S — CID 87799611

IUPAC[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CCC(=O)NN=C(c1ccccc1)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-34(30,31)33-24(20-32-19-21-11-5-2-6-12-21)17-18-25(29)27-28-26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24H,17-20H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyXAQSVDMEEXNPPS-XMMPIXPASA-N
MW480.59 g/mol
LogP3.90
Rot. Bonds12

About [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate

[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate (PubChem CID 87799611) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate
PubChem CID87799611
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CCC(=O)NN=C(c1ccccc1)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-34(30,31)33-24(20-32-19-21-11-5-2-6-12-21)17-18-25(29)27-28-26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24H,17-20H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyXAQSVDMEEXNPPS-XMMPIXPASA-N
XLogP3.90
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
CID 86658326
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
CID 60527308
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
4-(methylamino)-N-(1-phenylmethoxypropan-2-yl)butanamide
CID 119804040
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate (CID 87799611) is [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate is CS(=O)(=O)O[C@H](CCC(=O)NN=C(c1ccccc1)c1ccccc1)COCc1ccccc1.
What is the InChIKey of [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate?
The InChIKey is XAQSVDMEEXNPPS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-34(30,31)33-24(20-32-19-21-11-5-2-6-12-21)17-18-25(29)27-28-26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24H,17-20H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate?
[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate has a molecular weight of 480.59 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate is sourced from PubChem (CID 87799611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).