cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

C41H53F2N5O8S — CID 90060077

IUPACcyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)OCC2CCCC2)C1
InChIInChI=1S/C41H53F2N5O8S/c1-24-35-27(29-19-30(42)31(43)20-33(29)45-24)14-15-41(56-35)21-34(36(44)49)48(23-41)38(51)32(46-39(52)55-22-25-10-8-9-11-25)13-7-5-3-4-6-12-26-18-28(26)37(50)47-57(53,54)40(2)16-17-40/h6,12,19-20,25-26,28,32,34H,3-5,7-11,13-18,21-23H2,1-2H3,(H2,44,49)(H,46,52)(H,47,50)/b12-6-/t26-,28+,32+,34+,41-/m1/s1
InChIKeyACUMSQGGLLTEHP-TXSNZUKASA-N
MW813.96 g/mol
LogP5.40
Rot. Bonds15

About cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 90060077) has the molecular formula C41H53F2N5O8S and a molecular weight of 813.96 g/mol. Its IUPAC name is cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID90060077
Molecular FormulaC41H53F2N5O8S
Molecular Weight813.96 g/mol
Exact Mass813.36
IUPAC Namecyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)OCC2CCCC2)C1
InChIInChI=1S/C41H53F2N5O8S/c1-24-35-27(29-19-30(42)31(43)20-33(29)45-24)14-15-41(56-35)21-34(36(44)49)48(23-41)38(51)32(46-39(52)55-22-25-10-8-9-11-25)13-7-5-3-4-6-12-26-18-28(26)37(50)47-57(53,54)40(2)16-17-40/h6,12,19-20,25-26,28,32,34H,3-5,7-11,13-18,21-23H2,1-2H3,(H2,44,49)(H,46,52)(H,47,50)/b12-6-/t26-,28+,32+,34+,41-/m1/s1
InChIKeyACUMSQGGLLTEHP-TXSNZUKASA-N
XLogP5.40
TPSA187.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.96
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
CID 163666730
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 90059941
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430
2,2-dimethylpropyl N-[(3S,9Z,11S,15S,17R)-8',9'-difluoro-5',11-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
CID 149313904
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382182
methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 161458593
2,2-dimethylpropyl 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 123498964
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 143897778

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (CID 90060077) is cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is Cc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)OCC2CCCC2)C1.
What is the InChIKey of cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is ACUMSQGGLLTEHP-TXSNZUKASA-N. The full InChI is InChI=1S/C41H53F2N5O8S/c1-24-35-27(29-19-30(42)31(43)20-33(29)45-24)14-15-41(56-35)21-34(36(44)49)48(23-41)38(51)32(46-39(52)55-22-25-10-8-9-11-25)13-7-5-3-4-6-12-26-18-28(26)37(50)47-57(53,54)40(2)16-17-40/h6,12,19-20,25-26,28,32,34H,3-5,7-11,13-18,21-23H2,1-2H3,(H2,44,49)(H,46,52)(H,47,50)/b12-6-/t26-,28+,32+,34+,41-/m1/s1.
What are the key properties of cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 813.96 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N-[(Z,2S)-1-[(2'S,3R)-2'-carbamoyl-8,9-difluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 90060077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).