(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

C39H43N5O5 — CID 143898052

IUPAC(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1ccccc1)C(=O)NOc1ccccc1
InChIInChI=1S/C39H43N5O5/c1-2-3-4-5-8-16-29-25-39(29,38(47)43-49-31-19-11-7-12-20-31)42-36(46)34-24-32(48-37-33-21-14-13-15-28(33)22-23-40-37)27-44(34)35(45)26-41-30-17-9-6-10-18-30/h6-23,29,32,34,41H,2-5,24-27H2,1H3,(H,42,46)(H,43,47)/b16-8-/t29-,32?,34+,39-/m1/s1
InChIKeyDRZTYFYRQLRJJI-ZCIYDBBDSA-N
MW661.80 g/mol
LogP5.82
Rot. Bonds15

About (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide

(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (PubChem CID 143898052) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
PubChem CID143898052
Molecular FormulaC39H43N5O5
Molecular Weight661.80 g/mol
Exact Mass661.33
IUPAC Name(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1ccccc1)C(=O)NOc1ccccc1
InChIInChI=1S/C39H43N5O5/c1-2-3-4-5-8-16-29-25-39(29,38(47)43-49-31-19-11-7-12-20-31)42-36(46)34-24-32(48-37-33-21-14-13-15-28(33)22-23-40-37)27-44(34)35(45)26-41-30-17-9-6-10-18-30/h6-23,29,32,34,41H,2-5,24-27H2,1H3,(H,42,46)(H,43,47)/b16-8-/t29-,32?,34+,39-/m1/s1
InChIKeyDRZTYFYRQLRJJI-ZCIYDBBDSA-N
XLogP5.82
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.82
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'}

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Related Compounds

(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
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
(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 163540785
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
[(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
(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
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
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
2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11491248
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 70642771
(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
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-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide (CID 143898052) is (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)CNc1ccccc1)C(=O)NOc1ccccc1.
What is the InChIKey of (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
The InChIKey is DRZTYFYRQLRJJI-ZCIYDBBDSA-N. The full InChI is InChI=1S/C39H43N5O5/c1-2-3-4-5-8-16-29-25-39(29,38(47)43-49-31-19-11-7-12-20-31)42-36(46)34-24-32(48-37-33-21-14-13-15-28(33)22-23-40-37)27-44(34)35(45)26-41-30-17-9-6-10-18-30/h6-23,29,32,34,41H,2-5,24-27H2,1H3,(H,42,46)(H,43,47)/b16-8-/t29-,32?,34+,39-/m1/s1.
What are the key properties of (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide?
(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143898052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).