[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid

C28H38ClF3NO7PS — CID 67287828

IUPAC[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
SMILESCOCOc1ccc(C(F)(F)F)cc1Sc1ccc(CC[C@@](C)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C28H38ClF3NO7PS/c1-25(2,3)40-24(34)33-27(6,16-26(4,5)41(35,36)37)13-12-18-8-10-20(15-21(18)29)42-23-14-19(28(30,31)32)9-11-22(23)39-17-38-7/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,33,34)(H2,35,36,37)/t27-/m0/s1
InChIKeyFATBGVRWELVQPY-MHZLTWQESA-N
MW656.10 g/mol
LogP8.06
Rot. Bonds12

About [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid

[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid (PubChem CID 67287828) has the molecular formula C28H38ClF3NO7PS and a molecular weight of 656.10 g/mol. Its IUPAC name is [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
PubChem CID67287828
Molecular FormulaC28H38ClF3NO7PS
Molecular Weight656.10 g/mol
Exact Mass655.17
IUPAC Name[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
SMILESCOCOc1ccc(C(F)(F)F)cc1Sc1ccc(CC[C@@](C)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C28H38ClF3NO7PS/c1-25(2,3)40-24(34)33-27(6,16-26(4,5)41(35,36)37)13-12-18-8-10-20(15-21(18)29)42-23-14-19(28(30,31)32)9-11-22(23)39-17-38-7/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,33,34)(H2,35,36,37)/t27-/m0/s1
InChIKeyFATBGVRWELVQPY-MHZLTWQESA-N
XLogP8.06
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.10
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67287699
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
CID 67288260
tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
CID 67288319
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287351
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
CID 67076983
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
CID 59407830
tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
CID 137328782
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid?
The IUPAC name of [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid (CID 67287828) is [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid.
What is the SMILES notation for [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid?
The canonical SMILES for [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid is COCOc1ccc(C(F)(F)F)cc1Sc1ccc(CC[C@@](C)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid?
The InChIKey is FATBGVRWELVQPY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H38ClF3NO7PS/c1-25(2,3)40-24(34)33-27(6,16-26(4,5)41(35,36)37)13-12-18-8-10-20(15-21(18)29)42-23-14-19(28(30,31)32)9-11-22(23)39-17-38-7/h8-11,14-15H,12-13,16-17H2,1-7H3,(H,33,34)(H2,35,36,37)/t27-/m0/s1.
What are the key properties of [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid?
[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid has a molecular weight of 656.10 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid is sourced from PubChem (CID 67287828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).