(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide

C44H53N7O7S3 — CID 59319322

IUPAC(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H53N7O7S3/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-37(52)33-18-26(21-51(33)40(53)36(43(5,6)7)48-42-47-30-12-10-11-13-35(30)60-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-59-39)23(2)3/h10-13,16-17,19,22-23,25-27,33,36H,9,14-15,18,20-21H2,1-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,33+,36-,44-/m1/s1
InChIKeyLZKUNRJBYGLOIA-MCIUUXAWSA-N
MW888.15 g/mol
LogP7.18
Rot. Bonds14

About (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide (PubChem CID 59319322) has the molecular formula C44H53N7O7S3 and a molecular weight of 888.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
PubChem CID59319322
Molecular FormulaC44H53N7O7S3
Molecular Weight888.15 g/mol
Exact Mass887.32
IUPAC Name(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H53N7O7S3/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-37(52)33-18-26(21-51(33)40(53)36(43(5,6)7)48-42-47-30-12-10-11-13-35(30)60-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-59-39)23(2)3/h10-13,16-17,19,22-23,25-27,33,36H,9,14-15,18,20-21H2,1-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,33+,36-,44-/m1/s1
InChIKeyLZKUNRJBYGLOIA-MCIUUXAWSA-N
XLogP7.18
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.15
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide (CID 59319322) is (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1nc2ccccc2s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The InChIKey is LZKUNRJBYGLOIA-MCIUUXAWSA-N. The full InChI is InChI=1S/C44H53N7O7S3/c1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-37(52)33-18-26(21-51(33)40(53)36(43(5,6)7)48-42-47-30-12-10-11-13-35(30)60-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-59-39)23(2)3/h10-13,16-17,19,22-23,25-27,33,36H,9,14-15,18,20-21H2,1-8H3,(H,47,48)(H,49,52)(H,50,54)/t25-,26-,33+,36-,44-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 888.15 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59319322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).