benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate

C49H50N3O10P — CID 165116983

IUPACbenzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1
InChIKeyPPOAFCOWCNHBDG-HNKXTRRSSA-N
MW871.92 g/mol
LogP9.17
Rot. Bonds22

About benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate

benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate (PubChem CID 165116983) has the molecular formula C49H50N3O10P and a molecular weight of 871.92 g/mol. Its IUPAC name is benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
PubChem CID165116983
Molecular FormulaC49H50N3O10P
Molecular Weight871.92 g/mol
Exact Mass871.32
IUPAC Namebenzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1
InChIKeyPPOAFCOWCNHBDG-HNKXTRRSSA-N
XLogP9.17
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.92
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 131737187
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)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
CID 165117038
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 168763796
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 71665204
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-3-(2-ethoxy-2-methyl-1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate;propanoic acid
CID 175776497
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The IUPAC name of benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate (CID 165116983) is benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate.
What is the SMILES notation for benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The canonical SMILES for benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The InChIKey is PPOAFCOWCNHBDG-HNKXTRRSSA-N. The full InChI is InChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1.
What are the key properties of benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate has a molecular weight of 871.92 g/mol, XLogP of 9.17, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate is sourced from PubChem (CID 165116983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).