ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate

C42H50N5O9P — CID 59132314

IUPACethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(COCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C42H50N5O9P/c1-3-54-41(50)29(2)55-57(52,56-33-18-11-6-12-19-33)28-53-23-13-22-46-36(25-30-14-7-4-8-15-30)38(48)39(49)37(26-31-16-9-5-10-17-31)47(42(46)51)27-32-20-21-35-34(24-32)40(43)45-44-35/h4-12,14-21,24,29,36-39,48-49H,3,13,22-23,25-28H2,1-2H3,(H3,43,44,45)/t29-,36+,37+,38-,39-,57?/m0/s1
InChIKeyWVEFAAOGUWGPGI-QGMHJLLYSA-N
MW799.86 g/mol
LogP5.93
Rot. Bonds18

About ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 59132314) has the molecular formula C42H50N5O9P and a molecular weight of 799.86 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate
PubChem CID59132314
Molecular FormulaC42H50N5O9P
Molecular Weight799.86 g/mol
Exact Mass799.33
IUPAC Nameethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(COCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C42H50N5O9P/c1-3-54-41(50)29(2)55-57(52,56-33-18-11-6-12-19-33)28-53-23-13-22-46-36(25-30-14-7-4-8-15-30)38(48)39(49)37(26-31-16-9-5-10-17-31)47(42(46)51)27-32-20-21-35-34(24-32)40(43)45-44-35/h4-12,14-21,24,29,36-39,48-49H,3,13,22-23,25-28H2,1-2H3,(H3,43,44,45)/t29-,36+,37+,38-,39-,57?/m0/s1
InChIKeyWVEFAAOGUWGPGI-QGMHJLLYSA-N
XLogP5.93
TPSA189.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.86
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate with MolForge

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Related Compounds

3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethylphosphonic acid
CID 16730001
4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite
CID 70930723
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
CID 91239350
ethyl (2R)-2-[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]oxypropanoate;phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphinic acid
CID 162029161
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
CID 89111659
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 16729970
[4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid
CID 70930672
3-[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoyl]amino]propylphosphonic acid
CID 16729992
3-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]benzoic acid
CID 70930697
ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 70930673
ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
CID 59132351

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate (CID 59132314) is ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(COCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is WVEFAAOGUWGPGI-QGMHJLLYSA-N. The full InChI is InChI=1S/C42H50N5O9P/c1-3-54-41(50)29(2)55-57(52,56-33-18-11-6-12-19-33)28-53-23-13-22-46-36(25-30-14-7-4-8-15-30)38(48)39(49)37(26-31-16-9-5-10-17-31)47(42(46)51)27-32-20-21-35-34(24-32)40(43)45-44-35/h4-12,14-21,24,29,36-39,48-49H,3,13,22-23,25-28H2,1-2H3,(H3,43,44,45)/t29-,36+,37+,38-,39-,57?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate?
ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 799.86 g/mol, XLogP of 5.93, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]propoxymethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 59132314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).