(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen

C39H48FN5O5 — CID 143897731

IUPAC(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1cccc(F)c1)C(=O)NOc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C39H42FN5O5.3H2/c1-2-3-4-5-7-14-28-24-39(28,38(48)44-50-31-17-8-6-9-18-31)43-36(47)34-23-32(49-37-33-19-11-10-13-27(33)20-21-41-37)26-45(34)35(46)25-42-30-16-12-15-29(40)22-30;;;/h6-22,28,32,34,42H,2-5,23-26H2,1H3,(H,43,47)(H,44,48);3*1H/b14-7-;;;/t28-,32?,34+,39-;;;/m1.../s1
InChIKeySNLMEFZRGSARSQ-PQPJDJRRSA-N
MW685.84 g/mol
LogP6.69
Rot. Bonds15

About (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen

(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 143897731) has the molecular formula C39H48FN5O5 and a molecular weight of 685.84 g/mol. Its IUPAC name is (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID143897731
Molecular FormulaC39H48FN5O5
Molecular Weight685.84 g/mol
Exact Mass685.36
IUPAC Name(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1cccc(F)c1)C(=O)NOc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C39H42FN5O5.3H2/c1-2-3-4-5-7-14-28-24-39(28,38(48)44-50-31-17-8-6-9-18-31)43-36(47)34-23-32(49-37-33-19-11-10-13-27(33)20-21-41-37)26-45(34)35(46)25-42-30-16-12-15-29(40)22-30;;;/h6-22,28,32,34,42H,2-5,23-26H2,1H3,(H,43,47)(H,44,48);3*1H/b14-7-;;;/t28-,32?,34+,39-;;;/m1.../s1
InChIKeySNLMEFZRGSARSQ-PQPJDJRRSA-N
XLogP6.69
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 143898052
(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
CID 163826664
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 59319289
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418
[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831598
phenyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082466
1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 91141000
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 143897867
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595232

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen (CID 143897731) is (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1cccc(F)c1)C(=O)NOc1ccccc1.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is SNLMEFZRGSARSQ-PQPJDJRRSA-N. The full InChI is InChI=1S/C39H42FN5O5.3H2/c1-2-3-4-5-7-14-28-24-39(28,38(48)44-50-31-17-8-6-9-18-31)43-36(47)34-23-32(49-37-33-19-11-10-13-27(33)20-21-41-37)26-45(34)35(46)25-42-30-16-12-15-29(40)22-30;;;/h6-22,28,32,34,42H,2-5,23-26H2,1H3,(H,43,47)(H,44,48);3*1H/b14-7-;;;/t28-,32?,34+,39-;;;/m1.../s1.
What are the key properties of (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen?
(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 685.84 g/mol, XLogP of 6.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 143897731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).