(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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

C79H98N12O14S4 — CID 91493005

IUPAC(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C44H53N7O8S2.C35H45N5O6S2/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)59-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-60-39)23(2)3;1-7-22-19-35(22,31(43)39-48(44,45)34(6)15-16-34)38-29(41)26-18-24(46-32-37-25-13-8-9-14-27(25)47-32)20-40(26)30(42)28(33(3,4)5)36-23-12-10-11-21(2)17-23/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);8-14,17,22,24,26,28,36H,7,15-16,18-20H2,1-6H3,(H,38,41)(H,39,43)/t25-,26-,33+,36-,44-;22-,24-,26+,28-,35-/m11/s1
InChIKeyXOOKYFOSKPXMOJ-AYUDYICNSA-N
MW1567.99 g/mol
LogP11.47
Rot. Bonds25

About (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 91493005) has the molecular formula C79H98N12O14S4 and a molecular weight of 1567.99 g/mol. Its IUPAC name is (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 CID91493005
Molecular FormulaC79H98N12O14S4
Molecular Weight1567.99 g/mol
Exact Mass1566.62
IUPAC Name(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C44H53N7O8S2.C35H45N5O6S2/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)59-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-60-39)23(2)3;1-7-22-19-35(22,31(43)39-48(44,45)34(6)15-16-34)38-29(41)26-18-24(46-32-37-25-13-8-9-14-27(25)47-32)20-40(26)30(42)28(33(3,4)5)36-23-12-10-11-21(2)17-23/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);8-14,17,22,24,26,28,36H,7,15-16,18-20H2,1-6H3,(H,38,41)(H,39,43)/t25-,26-,33+,36-,44-;22-,24-,26+,28-,35-/m11/s1
InChIKeyXOOKYFOSKPXMOJ-AYUDYICNSA-N
XLogP11.47
TPSA341.75 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.99
LogP ≤ 511.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 91493005) is (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 XOOKYFOSKPXMOJ-AYUDYICNSA-N. The full InChI is InChI=1S/C44H53N7O8S2.C35H45N5O6S2/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)59-42)58-38-28-16-17-34(57-8)24(4)29(28)19-31(45-38)39-46-32(22-60-39)23(2)3;1-7-22-19-35(22,31(43)39-48(44,45)34(6)15-16-34)38-29(41)26-18-24(46-32-37-25-13-8-9-14-27(25)47-32)20-40(26)30(42)28(33(3,4)5)36-23-12-10-11-21(2)17-23/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);8-14,17,22,24,26,28,36H,7,15-16,18-20H2,1-6H3,(H,38,41)(H,39,43)/t25-,26-,33+,36-,44-;22-,24-,26+,28-,35-/m11/s1.
What are the key properties of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 1567.99 g/mol, XLogP of 11.47, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-(3-methylanilino)butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-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 91493005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).