3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate

C36H44ClF3N5O5S- — CID 123794176

IUPAC3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate
SMILESCCC1CNC(CCCS(=O)[O-])CNC1CCc1c(F)cccc1NC(=O)C(NC(=O)OC)C(c1ccc(Cl)cc1)c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C36H45ClF3N5O5S/c1-4-22-19-41-26(7-6-18-51(48)49)21-42-29(22)16-15-27-28(38)8-5-9-30(27)44-34(46)33(45-35(47)50-3)32(23-10-13-25(37)14-11-23)24-12-17-31(43-20-24)36(2,39)40/h5,8-14,17,20,22,26,29,32-33,41-42H,4,6-7,15-16,18-19,21H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)/p-1
InChIKeyIDEGBOOQLRXXNX-UHFFFAOYSA-M
MW751.29 g/mol
LogP6.03
Rot. Bonds15

About 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate

3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate (PubChem CID 123794176) has the molecular formula C36H44ClF3N5O5S- and a molecular weight of 751.29 g/mol. Its IUPAC name is 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate
PubChem CID123794176
Molecular FormulaC36H44ClF3N5O5S-
Molecular Weight751.29 g/mol
Exact Mass750.27
IUPAC Name3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate
SMILESCCC1CNC(CCCS(=O)[O-])CNC1CCc1c(F)cccc1NC(=O)C(NC(=O)OC)C(c1ccc(Cl)cc1)c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C36H45ClF3N5O5S/c1-4-22-19-41-26(7-6-18-51(48)49)21-42-29(22)16-15-27-28(38)8-5-9-30(27)44-34(46)33(45-35(47)50-3)32(23-10-13-25(37)14-11-23)24-12-17-31(43-20-24)36(2,39)40/h5,8-14,17,20,22,26,29,32-33,41-42H,4,6-7,15-16,18-19,21H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)/p-1
InChIKeyIDEGBOOQLRXXNX-UHFFFAOYSA-M
XLogP6.03
TPSA144.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.29
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate with MolForge

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Related Compounds

methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate
CID 126685252
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(2-fluoro-4-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
CID 86578369
methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[3-[[5,6-dimethyl-4-(3-methylsulfinylpropyl)hept-6-en-2-ynyl]amino]butyl]-3-fluoroanilino]-3-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate
CID 126685318
3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate
CID 138546958
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-chloro-3-pyridinyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
CID 126685461
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 90287479
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate
CID 126685239
methyl N-[(1S,2S)-1-(3-chlorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578406
[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]propan-2-yl]carbamic acid
CID 126664645
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 123289058
methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123322381

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate?
The IUPAC name of 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate (CID 123794176) is 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate.
What is the SMILES notation for 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate?
The canonical SMILES for 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate is CCC1CNC(CCCS(=O)[O-])CNC1CCc1c(F)cccc1NC(=O)C(NC(=O)OC)C(c1ccc(Cl)cc1)c1ccc(C(C)(F)F)nc1.
What is the InChIKey of 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate?
The InChIKey is IDEGBOOQLRXXNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45ClF3N5O5S/c1-4-22-19-41-26(7-6-18-51(48)49)21-42-29(22)16-15-27-28(38)8-5-9-30(27)44-34(46)33(45-35(47)50-3)32(23-10-13-25(37)14-11-23)24-12-17-31(43-20-24)36(2,39)40/h5,8-14,17,20,22,26,29,32-33,41-42H,4,6-7,15-16,18-19,21H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)/p-1.
What are the key properties of 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate?
3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate has a molecular weight of 751.29 g/mol, XLogP of 6.03, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[[3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-(methoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]ethyl]-6-ethyl-1,4-diazepan-2-yl]propane-1-sulfinate is sourced from PubChem (CID 123794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).