benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

C59H56N2O12P2 — CID 131737187

IUPACbenzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESC[C@@](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1)(NNC(=O)OCc1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H56N2O12P2/c1-59(61-60-58(63)66-41-46-23-9-2-10-24-46,57(62)71-56(52-33-19-7-20-34-52)53-35-21-8-22-36-53)40-51-37-38-54(72-74(64,67-42-47-25-11-3-12-26-47)68-43-48-27-13-4-14-28-48)55(39-51)73-75(65,69-44-49-29-15-5-16-30-49)70-45-50-31-17-6-18-32-50/h2-39,56,61H,40-45H2,1H3,(H,60,63)/t59-/m0/s1
InChIKeyHWLZTBTZELSULF-MNPYLUJASA-N
MW1047.05 g/mol
LogP13.59
Rot. Bonds26

About benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (PubChem CID 131737187) has the molecular formula C59H56N2O12P2 and a molecular weight of 1047.05 g/mol. Its IUPAC name is benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
PubChem CID131737187
Molecular FormulaC59H56N2O12P2
Molecular Weight1047.05 g/mol
Exact Mass1046.33
IUPAC Namebenzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESC[C@@](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1)(NNC(=O)OCc1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H56N2O12P2/c1-59(61-60-58(63)66-41-46-23-9-2-10-24-46,57(62)71-56(52-33-19-7-20-34-52)53-35-21-8-22-36-53)40-51-37-38-54(72-74(64,67-42-47-25-11-3-12-26-47)68-43-48-27-13-4-14-28-48)55(39-51)73-75(65,69-44-49-29-15-5-16-30-49)70-45-50-31-17-6-18-32-50/h2-39,56,61H,40-45H2,1H3,(H,60,63)/t59-/m0/s1
InChIKeyHWLZTBTZELSULF-MNPYLUJASA-N
XLogP13.59
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.05
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
CID 165116983
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 71665204
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 165116866
2-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanesulfonic acid
CID 166028473
benzyl (2S)-5-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 166028495
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
CID 131737186
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 70494708
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605
benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
CID 122423546

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The IUPAC name of benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (CID 131737187) is benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.
What is the SMILES notation for benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The canonical SMILES for benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is C[C@@](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1)(NNC(=O)OCc1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The InChIKey is HWLZTBTZELSULF-MNPYLUJASA-N. The full InChI is InChI=1S/C59H56N2O12P2/c1-59(61-60-58(63)66-41-46-23-9-2-10-24-46,57(62)71-56(52-33-19-7-20-34-52)53-35-21-8-22-36-53)40-51-37-38-54(72-74(64,67-42-47-25-11-3-12-26-47)68-43-48-27-13-4-14-28-48)55(39-51)73-75(65,69-44-49-29-15-5-16-30-49)70-45-50-31-17-6-18-32-50/h2-39,56,61H,40-45H2,1H3,(H,60,63)/t59-/m0/s1.
What are the key properties of benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate has a molecular weight of 1047.05 g/mol, XLogP of 13.59, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is sourced from PubChem (CID 131737187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).