(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C36H43N5O8S — CID 59423581

IUPAC(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(OC)cc3cc(OC)ccc23)CN1C(=O)C(Nc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H43N5O8S/c1-6-23-19-36(23,35(44)40-50(45,46)27-13-14-27)39-32(42)29-18-26(20-41(29)34(43)31(21(2)3)37-24-10-8-7-9-11-24)49-33-28-15-12-25(47-4)16-22(28)17-30(38-33)48-5/h6-12,15-17,21,23,26-27,29,31,37H,1,13-14,18-20H2,2-5H3,(H,39,42)(H,40,44)/t23-,26-,29+,31?,36-/m1/s1
InChIKeyJKUGKTRLWNXTGR-BGYJLUIESA-N
MW705.83 g/mol
LogP3.41
Rot. Bonds14

About (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59423581) has the molecular formula C36H43N5O8S and a molecular weight of 705.83 g/mol. Its IUPAC name is (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID59423581
Molecular FormulaC36H43N5O8S
Molecular Weight705.83 g/mol
Exact Mass705.28
IUPAC Name(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(OC)cc3cc(OC)ccc23)CN1C(=O)C(Nc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H43N5O8S/c1-6-23-19-36(23,35(44)40-50(45,46)27-13-14-27)39-32(42)29-18-26(20-41(29)34(43)31(21(2)3)37-24-10-8-7-9-11-24)49-33-28-15-12-25(47-4)16-22(28)17-30(38-33)48-5/h6-12,15-17,21,23,26-27,29,31,37H,1,13-14,18-20H2,2-5H3,(H,39,42)(H,40,44)/t23-,26-,29+,31?,36-/m1/s1
InChIKeyJKUGKTRLWNXTGR-BGYJLUIESA-N
XLogP3.41
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.83
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59423485
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
2-phenylpropan-2-yl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593834
(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593997
[(2R)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-cyclopentylcarbamate
CID 58691004
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163666429
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 68613134
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
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423495
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 59423581) is (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(OC)cc3cc(OC)ccc23)CN1C(=O)C(Nc1ccccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is JKUGKTRLWNXTGR-BGYJLUIESA-N. The full InChI is InChI=1S/C36H43N5O8S/c1-6-23-19-36(23,35(44)40-50(45,46)27-13-14-27)39-32(42)29-18-26(20-41(29)34(43)31(21(2)3)37-24-10-8-7-9-11-24)49-33-28-15-12-25(47-4)16-22(28)17-30(38-33)48-5/h6-12,15-17,21,23,26-27,29,31,37H,1,13-14,18-20H2,2-5H3,(H,39,42)(H,40,44)/t23-,26-,29+,31?,36-/m1/s1.
What are the key properties of (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 705.83 g/mol, XLogP of 3.41, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-anilino-3-methylbutanoyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59423581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).