butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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

C41H53F2N5O10S — CID 135340577

IUPACbutan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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
SMILESCCC(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(COC)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)F)nc5ccc(OC)cc45)O3)CN2C1=O
InChIInChI=1S/C41H53F2N5O10S/c1-5-24(2)57-38(52)45-30-12-10-8-6-7-9-11-25-20-41(25,37(51)47-59(53,54)40(17-18-40)23-55-3)46-35(49)31-21-39(22-48(31)36(30)50)16-15-27-28-19-26(56-4)13-14-29(28)44-32(34(42)43)33(27)58-39/h9,11,13-14,19,24-25,30-31,34H,5-8,10,12,15-18,20-23H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b11-9-/t24?,25-,30+,31+,39-,41-/m1/s1
InChIKeyWZMKOYOTMOOAGL-TYFURRIQSA-N
MW845.96 g/mol
LogP4.76
Rot. Bonds10

About butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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

butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 (PubChem CID 135340577) has the molecular formula C41H53F2N5O10S and a molecular weight of 845.96 g/mol. Its IUPAC name is butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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.

Molecular Properties

Compound Namebutan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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
PubChem CID135340577
Molecular FormulaC41H53F2N5O10S
Molecular Weight845.96 g/mol
Exact Mass845.35
IUPAC Namebutan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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
SMILESCCC(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(COC)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)F)nc5ccc(OC)cc45)O3)CN2C1=O
InChIInChI=1S/C41H53F2N5O10S/c1-5-24(2)57-38(52)45-30-12-10-8-6-7-9-11-25-20-41(25,37(51)47-59(53,54)40(17-18-40)23-55-3)46-35(49)31-21-39(22-48(31)36(30)50)16-15-27-28-19-26(56-4)13-14-29(28)44-32(34(42)43)33(27)58-39/h9,11,13-14,19,24-25,30-31,34H,5-8,10,12,15-18,20-23H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b11-9-/t24?,25-,30+,31+,39-,41-/m1/s1
InChIKeyWZMKOYOTMOOAGL-TYFURRIQSA-N
XLogP4.76
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.96
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 with MolForge

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Related Compounds

cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-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]acetate
CID 157473845
potassium 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-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 134141856
[(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90059982
(1-methylcyclobutyl) N-[(1'S,3R,4'R,7'S,8'Z,15'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 144571278
(1-methylcyclobutyl) N-[9-methoxy-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 123518284
cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)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 144571120
3-methylbutan-2-yl N-[1-fluoro-9-methoxy-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 123935723
butan-2-yl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123784621
(1-methoxy-2-methylpropan-2-yl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)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 90059903
2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)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 73387935
2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 147107269
5-ethyl-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-14'-[(4-methylthiophene-2-carbonyl)amino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
CID 123848728

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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?
The IUPAC name of butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 135340577) is butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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.
What is the SMILES notation for butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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?
The canonical SMILES for butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 is CCC(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(COC)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)F)nc5ccc(OC)cc45)O3)CN2C1=O.
What is the InChIKey of butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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?
The InChIKey is WZMKOYOTMOOAGL-TYFURRIQSA-N. The full InChI is InChI=1S/C41H53F2N5O10S/c1-5-24(2)57-38(52)45-30-12-10-8-6-7-9-11-25-20-41(25,37(51)47-59(53,54)40(17-18-40)23-55-3)46-35(49)31-21-39(22-48(31)36(30)50)16-15-27-28-19-26(56-4)13-14-29(28)44-32(34(42)43)33(27)58-39/h9,11,13-14,19,24-25,30-31,34H,5-8,10,12,15-18,20-23H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b11-9-/t24?,25-,30+,31+,39-,41-/m1/s1.
What are the key properties of butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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?
butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 has a molecular weight of 845.96 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(difluoromethyl)-9-methoxy-4'-[[1-(methoxymethyl)cyclopropyl]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 is sourced from PubChem (CID 135340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).