(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C35H44N6O7S2 — CID 87471261

IUPAC(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1nc(CC)cs1)C(C)(C)C
InChIInChI=1S/C35H44N6O7S2/c1-7-21-17-35(21,32(44)40-50(45,46)25-10-11-25)41-18-24(48-31-26-12-9-23(47-6)15-20(26)13-14-36-31)16-27(41)29(42)39-30(43)28(34(3,4)5)38-33-37-22(8-2)19-49-33/h7,9,12-15,19,21,24-25,27-28H,1,8,10-11,16-18H2,2-6H3,(H,37,38)(H,40,44)(H,39,42,43)/t21-,24-,27+,28-,35-/m1/s1
InChIKeyCCBGVDPQESKOFS-XBXCSEPNSA-N
MW724.91 g/mol
LogP3.81
Rot. Bonds13

About (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 87471261) has the molecular formula C35H44N6O7S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID87471261
Molecular FormulaC35H44N6O7S2
Molecular Weight724.91 g/mol
Exact Mass724.27
IUPAC Name(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1nc(CC)cs1)C(C)(C)C
InChIInChI=1S/C35H44N6O7S2/c1-7-21-17-35(21,32(44)40-50(45,46)25-10-11-25)41-18-24(48-31-26-12-9-23(47-6)15-20(26)13-14-36-31)16-27(41)29(42)39-30(43)28(34(3,4)5)38-33-37-22(8-2)19-49-33/h7,9,12-15,19,21,24-25,27-28H,1,8,10-11,16-18H2,2-6H3,(H,37,38)(H,40,44)(H,39,42,43)/t21-,24-,27+,28-,35-/m1/s1
InChIKeyCCBGVDPQESKOFS-XBXCSEPNSA-N
XLogP3.81
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(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
(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 25064085
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)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 25065555
(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 25064521
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
methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 58558903
(2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 25064739
(1-methylcyclopentyl) N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595217
(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
bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160527374
(2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 158609098

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 87471261) is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1nc(CC)cs1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is CCBGVDPQESKOFS-XBXCSEPNSA-N. The full InChI is InChI=1S/C35H44N6O7S2/c1-7-21-17-35(21,32(44)40-50(45,46)25-10-11-25)41-18-24(48-31-26-12-9-23(47-6)15-20(26)13-14-36-31)16-27(41)29(42)39-30(43)28(34(3,4)5)38-33-37-22(8-2)19-49-33/h7,9,12-15,19,21,24-25,27-28H,1,8,10-11,16-18H2,2-6H3,(H,37,38)(H,40,44)(H,39,42,43)/t21-,24-,27+,28-,35-/m1/s1.
What are the key properties of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 724.91 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).