butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate

C36H44Cl2N5O6PS — CID 10485366

IUPACbutyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C36H44Cl2N5O6PS/c1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31/h7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46)/t26-,50?/m0/s1
InChIKeyHXOIEAMVNHWEAR-PHJSXTQASA-N
MW776.72 g/mol
LogP9.12
Rot. Bonds19

About butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate

butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 10485366) has the molecular formula C36H44Cl2N5O6PS and a molecular weight of 776.72 g/mol. Its IUPAC name is butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
PubChem CID10485366
Molecular FormulaC36H44Cl2N5O6PS
Molecular Weight776.72 g/mol
Exact Mass775.21
IUPAC Namebutyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C36H44Cl2N5O6PS/c1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31/h7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46)/t26-,50?/m0/s1
InChIKeyHXOIEAMVNHWEAR-PHJSXTQASA-N
XLogP9.12
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.72
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

bis(butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate);butyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate;butyl (2S)-2-[[phenoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphoryl]amino]propanoate;phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 158618948
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid
CID 87766633
[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
CID 160967588
[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
CID 89222468
N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate
CID 21147467
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
CID 139800147
[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid
CID 57372056
2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
CID 22130718
2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
CID 54473902
3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol
CID 22130022
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
CID 59853453

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate (CID 10485366) is butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)Oc1ccccc1.
What is the InChIKey of butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is HXOIEAMVNHWEAR-PHJSXTQASA-N. The full InChI is InChI=1S/C36H44Cl2N5O6PS/c1-5-6-18-47-35(44)26(4)42-50(46,49-30-11-8-7-9-12-30)19-10-15-40-36(45)48-24-32-41-33(25(2)3)34(43(32)23-27-13-16-39-17-14-27)51-31-21-28(37)20-29(38)22-31/h7-9,11-14,16-17,20-22,25-26H,5-6,10,15,18-19,23-24H2,1-4H3,(H,40,45)(H,42,46)/t26-,50?/m0/s1.
What are the key properties of butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate?
butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 776.72 g/mol, XLogP of 9.12, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[3-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]propyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 10485366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).