[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate

C33H44N4O7S — CID 68881638

IUPAC[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(OC(=O)N2CCCc3ccccc32)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C33H44N4O7S/c1-4-6-7-10-17-36(3)30(39)27-20-24(44-32(41)37-18-11-13-22-12-8-9-14-28(22)37)19-26(27)29(38)34-33(21-23(33)5-2)31(40)35-45(42,43)25-15-16-25/h4-5,8-9,12,14,23-27H,1-2,6-7,10-11,13,15-21H2,3H3,(H,34,38)(H,35,40)
InChIKeyUTUBERBMQIVBDR-UHFFFAOYSA-N
MW640.80 g/mol
LogP3.45
Rot. Bonds13

About [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate

[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 68881638) has the molecular formula C33H44N4O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID68881638
Molecular FormulaC33H44N4O7S
Molecular Weight640.80 g/mol
Exact Mass640.29
IUPAC Name[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(OC(=O)N2CCCc3ccccc32)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C33H44N4O7S/c1-4-6-7-10-17-36(3)30(39)27-20-24(44-32(41)37-18-11-13-22-12-8-9-14-28(22)37)19-26(27)29(38)34-33(21-23(33)5-2)31(40)35-45(42,43)25-15-16-25/h4-5,8-9,12,14,23-27H,1-2,6-7,10-11,13,15-21H2,3H3,(H,34,38)(H,35,40)
InChIKeyUTUBERBMQIVBDR-UHFFFAOYSA-N
XLogP3.45
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] carbonochloridate;[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 2,3-dihydroindole-1-carboxylate;(1R,2R,4R)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 158316806
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66870993
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[5-methyl-2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]carbamate
CID 70318247
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66871064
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 2,3-dihydroindole-1-carboxylate
CID 58632080
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58632148
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] phenoxazine-10-carboxylate
CID 59450847
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 59450707
[3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate
CID 123373671
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[4-(prop-2-enoylamino)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143826711
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-oxooxolane-2-carbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70666176

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate (CID 68881638) is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate is C=CCCCCN(C)C(=O)C1CC(OC(=O)N2CCCc3ccccc32)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.
What is the InChIKey of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UTUBERBMQIVBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7S/c1-4-6-7-10-17-36(3)30(39)27-20-24(44-32(41)37-18-11-13-22-12-8-9-14-28(22)37)19-26(27)29(38)34-33(21-23(33)5-2)31(40)35-45(42,43)25-15-16-25/h4-5,8-9,12,14,23-27H,1-2,6-7,10-11,13,15-21H2,3H3,(H,34,38)(H,35,40).
What are the key properties of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] 3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 68881638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).