3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid

C35H40F4N6O5S — CID 118373469

IUPAC3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)NCC1CCCS(=O)O
InChIInChI=1S/C35H40F4N6O5S/c1-35(2,3)50-34(47)45-20-26(41-19-27(45)6-5-15-51(48)49)13-14-28-29(39)7-4-8-30(28)42-33(46)32(43-44-40)31(21-9-11-23(36)12-10-21)22-16-24(37)18-25(38)17-22/h4,7-12,16-18,26-27,31-32,41H,5-6,13-15,19-20H2,1-3H3,(H,42,46)(H,48,49)/t26?,27?,31-,32-/m0/s1
InChIKeyAUCUDENUCCCLLP-IFTRWUBBSA-N
MW732.80 g/mol
LogP7.20
Rot. Bonds13

About 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid

3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid (PubChem CID 118373469) has the molecular formula C35H40F4N6O5S and a molecular weight of 732.80 g/mol. Its IUPAC name is 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid
PubChem CID118373469
Molecular FormulaC35H40F4N6O5S
Molecular Weight732.80 g/mol
Exact Mass732.27
IUPAC Name3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)NCC1CCCS(=O)O
InChIInChI=1S/C35H40F4N6O5S/c1-35(2,3)50-34(47)45-20-26(41-19-27(45)6-5-15-51(48)49)13-14-28-29(39)7-4-8-30(28)42-33(46)32(43-44-40)31(21-9-11-23(36)12-10-21)22-16-24(37)18-25(38)17-22/h4,7-12,16-18,26-27,31-32,41H,5-6,13-15,19-20H2,1-3H3,(H,42,46)(H,48,49)/t26?,27?,31-,32-/m0/s1
InChIKeyAUCUDENUCCCLLP-IFTRWUBBSA-N
XLogP7.20
TPSA156.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 90046688
[(2S,3S)-1-[2-[2-(3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]imino-iminoazanium
CID 121377885
tert-butyl (3S,5S)-3-[2-[3-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-4-cyclopropylsulfonyl-5-methylpiperazine-1-carboxylate
CID 154927740
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118374485
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118373756
tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate
CID 130276278
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-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
CID 123152904
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methylphenyl)sulfanylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144781556
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144785925
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid?
The IUPAC name of 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid (CID 118373469) is 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid.
What is the SMILES notation for 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid?
The canonical SMILES for 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid is CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)NCC1CCCS(=O)O.
What is the InChIKey of 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid?
The InChIKey is AUCUDENUCCCLLP-IFTRWUBBSA-N. The full InChI is InChI=1S/C35H40F4N6O5S/c1-35(2,3)50-34(47)45-20-26(41-19-27(45)6-5-15-51(48)49)13-14-28-29(39)7-4-8-30(28)42-33(46)32(43-44-40)31(21-9-11-23(36)12-10-21)22-16-24(37)18-25(38)17-22/h4,7-12,16-18,26-27,31-32,41H,5-6,13-15,19-20H2,1-3H3,(H,42,46)(H,48,49)/t26?,27?,31-,32-/m0/s1.
What are the key properties of 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid?
3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid has a molecular weight of 732.80 g/mol, XLogP of 7.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[[(2S,3S)-2-azido-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-1-sulfinic acid is sourced from PubChem (CID 118373469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).