tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C41H51ClF3N5O6S — CID 144571123

IUPACtert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESC/C=S(/NC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C(F)(F)F)nc5ccc(Cl)cc45)O3)C[C@H]1C(=O)N2)C1(C)CC1
InChIInChI=1S/C41H51ClF3N5O6S/c1-6-57(38(5)18-19-38)49-35(53)40-21-24(40)12-10-8-7-9-11-13-29(47-36(54)56-37(2,3)4)34(52)50-23-39(22-30(50)33(51)48-40)17-16-26-27-20-25(42)14-15-28(27)46-32(31(26)55-39)41(43,44)45/h6,10,12,14-15,20,24,29-30H,7-9,11,13,16-19,21-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b12-10-/t24?,29-,30-,39+,40+,57?/m0/s1
InChIKeyAYBKVNRBNFMFGN-FLKSMMNQSA-N
MW834.40 g/mol
LogP7.53
Rot. Bonds4

About tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 144571123) has the molecular formula C41H51ClF3N5O6S and a molecular weight of 834.40 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
PubChem CID144571123
Molecular FormulaC41H51ClF3N5O6S
Molecular Weight834.40 g/mol
Exact Mass833.32
IUPAC Nametert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESC/C=S(/NC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C(F)(F)F)nc5ccc(Cl)cc45)O3)C[C@H]1C(=O)N2)C1(C)CC1
InChIInChI=1S/C41H51ClF3N5O6S/c1-6-57(38(5)18-19-38)49-35(53)40-21-24(40)12-10-8-7-9-11-13-29(47-36(54)56-37(2,3)4)34(52)50-23-39(22-30(50)33(51)48-40)17-16-26-27-20-25(42)14-15-28(27)46-32(31(26)55-39)41(43,44)45/h6,10,12,14-15,20,24,29-30H,7-9,11,13,16-19,21-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b12-10-/t24?,29-,30-,39+,40+,57?/m0/s1
InChIKeyAYBKVNRBNFMFGN-FLKSMMNQSA-N
XLogP7.53
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.40
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 73387929
cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 163824160
tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90060069
2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123274164
tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 144570618
tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123282120
tert-butyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123966642
cyclobutyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 147479699
tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate
CID 123746688
tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 144570977
tert-butyl N-[5-formyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123700612
cyclopropylmethyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 135340500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The IUPAC name of tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 144571123) is tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is C/C=S(/NC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C(F)(F)F)nc5ccc(Cl)cc45)O3)C[C@H]1C(=O)N2)C1(C)CC1.
What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The InChIKey is AYBKVNRBNFMFGN-FLKSMMNQSA-N. The full InChI is InChI=1S/C41H51ClF3N5O6S/c1-6-57(38(5)18-19-38)49-35(53)40-21-24(40)12-10-8-7-9-11-13-29(47-36(54)56-37(2,3)4)34(52)50-23-39(22-30(50)33(51)48-40)17-16-26-27-20-25(42)14-15-28(27)46-32(31(26)55-39)41(43,44)45/h6,10,12,14-15,20,24,29-30H,7-9,11,13,16-19,21-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b12-10-/t24?,29-,30-,39+,40+,57?/m0/s1.
What are the key properties of tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 834.40 g/mol, XLogP of 7.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 144571123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).