benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

C38H50N7O8P — CID 171108035

IUPACbenzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)COCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C38H50N7O8P/c1-29(13-12-24-54(49,53-35-16-10-7-11-17-35)42-31(3)37(47)51-26-32-14-8-6-9-15-32)25-50-28-45(23-22-44(4)5)38(48)52-27-33-18-20-34(21-19-33)40-36(46)30(2)41-43-39/h6-11,13-21,30-31H,12,22-28H2,1-5H3,(H,40,46)(H,42,49)/b29-13+/t30-,31-,54?/m0/s1
InChIKeyBNTVTMXRTKDDOU-MHPOFCRLSA-N
MW763.83 g/mol
LogP7.13
Rot. Bonds22

About benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 171108035) has the molecular formula C38H50N7O8P and a molecular weight of 763.83 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID171108035
Molecular FormulaC38H50N7O8P
Molecular Weight763.83 g/mol
Exact Mass763.35
IUPAC Namebenzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)COCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C38H50N7O8P/c1-29(13-12-24-54(49,53-35-16-10-7-11-17-35)42-31(3)37(47)51-26-32-14-8-6-9-15-32)25-50-28-45(23-22-44(4)5)38(48)52-27-33-18-20-34(21-19-33)40-36(46)30(2)41-43-39/h6-11,13-21,30-31H,12,22-28H2,1-5H3,(H,40,46)(H,42,49)/b29-13+/t30-,31-,54?/m0/s1
InChIKeyBNTVTMXRTKDDOU-MHPOFCRLSA-N
XLogP7.13
TPSA184.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.83
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
[4-(propan-2-ylamino)phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 171843537
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
CID 133081956
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide
CID 167283527
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 171108035) is benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)COCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1.
What is the InChIKey of benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BNTVTMXRTKDDOU-MHPOFCRLSA-N. The full InChI is InChI=1S/C38H50N7O8P/c1-29(13-12-24-54(49,53-35-16-10-7-11-17-35)42-31(3)37(47)51-26-32-14-8-6-9-15-32)25-50-28-45(23-22-44(4)5)38(48)52-27-33-18-20-34(21-19-33)40-36(46)30(2)41-43-39/h6-11,13-21,30-31H,12,22-28H2,1-5H3,(H,40,46)(H,42,49)/b29-13+/t30-,31-,54?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 763.83 g/mol, XLogP of 7.13, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171108035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).