(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide

C37H45ClN6O8S — CID 70863642

IUPAC(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1ccc(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H45ClN6O8S/c1-6-21-17-37(21,35(48)43-53(49,50)25-12-13-25)42-32(46)28-16-24(52-33-27-15-22(38)9-14-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-10-7-20(8-11-23)31(39)45/h7-11,14-15,18,21,24-25,28,30,41H,6,12-13,16-17,19H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t21-,24-,28+,30-,37-/m1/s1
InChIKeyXJTDCWYELOGTLM-AQWSRXNXSA-N
MW769.32 g/mol
LogP3.76
Rot. Bonds13

About (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 70863642) has the molecular formula C37H45ClN6O8S and a molecular weight of 769.32 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID70863642
Molecular FormulaC37H45ClN6O8S
Molecular Weight769.32 g/mol
Exact Mass768.27
IUPAC Name(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1ccc(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H45ClN6O8S/c1-6-21-17-37(21,35(48)43-53(49,50)25-12-13-25)42-32(46)28-16-24(52-33-27-15-22(38)9-14-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-10-7-20(8-11-23)31(39)45/h7-11,14-15,18,21,24-25,28,30,41H,6,12-13,16-17,19H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t21-,24-,28+,30-,37-/m1/s1
InChIKeyXJTDCWYELOGTLM-AQWSRXNXSA-N
XLogP3.76
TPSA199.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.32
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 161380194
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487
(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 87334023
(2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 89043021
(2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 59423457
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide
CID 89042941
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450
bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide
CID 160665446
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-4-deuterio-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 141320125
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89042911
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 89043025

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide (CID 70863642) is (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1ccc(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is XJTDCWYELOGTLM-AQWSRXNXSA-N. The full InChI is InChI=1S/C37H45ClN6O8S/c1-6-21-17-37(21,35(48)43-53(49,50)25-12-13-25)42-32(46)28-16-24(52-33-27-15-22(38)9-14-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-10-7-20(8-11-23)31(39)45/h7-11,14-15,18,21,24-25,28,30,41H,6,12-13,16-17,19H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t21-,24-,28+,30-,37-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 769.32 g/mol, XLogP of 3.76, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70863642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).