[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate

C33H42FN5O7S2 — CID 70314910

IUPAC[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(F)ccc2C2=NCCS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C33H42FN5O7S2/c1-4-6-7-8-14-39(3)30(41)26-18-22(46-32(43)36-27-16-21(34)9-12-24(27)29-35-13-15-47-29)17-25(26)28(40)37-33(19-20(33)5-2)31(42)38-48(44,45)23-10-11-23/h4-5,9,12,16,20,22-23,25-26H,1-2,6-8,10-11,13-15,17-19H2,3H3,(H,36,43)(H,37,40)(H,38,42)/t20-,22-,25-,26-,33-/m1/s1
InChIKeyGSIQHDMLUKYQDY-CFCISHIBSA-N
MW703.86 g/mol
LogP3.75
Rot. Bonds15

About [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate

[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate (PubChem CID 70314910) has the molecular formula C33H42FN5O7S2 and a molecular weight of 703.86 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate
PubChem CID70314910
Molecular FormulaC33H42FN5O7S2
Molecular Weight703.86 g/mol
Exact Mass703.25
IUPAC Name[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(F)ccc2C2=NCCS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C33H42FN5O7S2/c1-4-6-7-8-14-39(3)30(41)26-18-22(46-32(43)36-27-16-21(34)9-12-24(27)29-35-13-15-47-29)17-25(26)28(40)37-33(19-20(33)5-2)31(42)38-48(44,45)23-10-11-23/h4-5,9,12,16,20,22-23,25-26H,1-2,6-8,10-11,13-15,17-19H2,3H3,(H,36,43)(H,37,40)(H,38,42)/t20-,22-,25-,26-,33-/m1/s1
InChIKeyGSIQHDMLUKYQDY-CFCISHIBSA-N
XLogP3.75
TPSA163.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.86
LogP ≤ 53.75
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 [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate with MolForge

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Related Compounds

[(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
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-methylphenyl]carbamate
CID 70318853
[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
[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 66871670
[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
methyl 3-[[(1R,3R,4R)-3-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl]oxycarbonylamino]benzoate
CID 143731970
[(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
(1R,2R,4S)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 89069414
[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 162553163
(1R,2R,4S)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-N-hex-5-enyl-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 159910147
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
(1R,2R,4S)-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide;(1R,4R,6S,7Z,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;N-hex-5-enyl-N-methyl-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxamide
CID 160950324

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate?
The IUPAC name of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate (CID 70314910) is [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate.
What is the SMILES notation for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate?
The canonical SMILES for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(F)ccc2C2=NCCS2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.
What is the InChIKey of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate?
The InChIKey is GSIQHDMLUKYQDY-CFCISHIBSA-N. The full InChI is InChI=1S/C33H42FN5O7S2/c1-4-6-7-8-14-39(3)30(41)26-18-22(46-32(43)36-27-16-21(34)9-12-24(27)29-35-13-15-47-29)17-25(26)28(40)37-33(19-20(33)5-2)31(42)38-48(44,45)23-10-11-23/h4-5,9,12,16,20,22-23,25-26H,1-2,6-8,10-11,13-15,17-19H2,3H3,(H,36,43)(H,37,40)(H,38,42)/t20-,22-,25-,26-,33-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate?
[(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate has a molecular weight of 703.86 g/mol, XLogP of 3.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluorophenyl]carbamate is sourced from PubChem (CID 70314910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).