(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

C190H193N39O16S5 — CID 160842961

IUPAC(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCc2nc(NC(=O)c3cccc(N4CCC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc([C@H]4CNC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1
InChIInChI=1S/C31H33N5O3.C31H33N5O2.4C26H26N6O2S.C24H23N5O3S/c32-22-24-4-1-7-28(20-24)34-31(38)36-14-3-8-29(36)25-5-2-6-26(21-25)30(37)33-27-11-9-23(10-12-27)13-15-35-16-18-39-19-17-35;32-22-24-6-3-9-28(20-24)34-31(38)36-18-5-10-29(36)25-7-4-8-26(21-25)30(37)33-27-13-11-23(12-14-27)15-19-35-16-1-2-17-35;1-31-12-10-21-23(16-31)35-26(29-21)30-24(33)18-6-3-8-20(14-18)32-11-4-9-22(32)25(34)28-19-7-2-5-17(13-19)15-27;1-32-9-8-22-23(15-32)35-26(30-22)31-24(33)18-6-3-5-17(11-18)20-13-28-14-21(20)25(34)29-19-7-2-4-16(10-19)12-27;2*27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;1-15(22(30)26-18-8-6-16(13-25)7-9-18)32-19-5-3-4-17(12-19)23(31)28-24-27-20-10-11-29(2)14-21(20)33-24/h1-2,4-7,9-12,20-21,29H,3,8,13-19H2,(H,33,37)(H,34,38);3-4,6-9,11-14,20-21,29H,1-2,5,10,15-19H2,(H,33,37)(H,34,38);2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33);2-7,10-11,20-21,28H,8-9,13-15H2,1H3,(H,29,34)(H,30,31,33);2*1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);3-9,12,15H,10-11,14H2,1-2H3,(H,26,30)(H,27,28,31)/t2*29-;22-;20-,21+;19-,22+;19-,22-;15-/m1111011/s1
InChIKeySIGPGRJXHRTESE-GTUDUWDZSA-N
MW3439.23 g/mol
LogP30.50
Rot. Bonds38

About (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 160842961) has the molecular formula C190H193N39O16S5 and a molecular weight of 3439.23 g/mol. Its IUPAC name is (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID160842961
Molecular FormulaC190H193N39O16S5
Molecular Weight3439.23 g/mol
Exact Mass3436.41
IUPAC Name(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCc2nc(NC(=O)c3cccc(N4CCC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc([C@H]4CNC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1
InChIInChI=1S/C31H33N5O3.C31H33N5O2.4C26H26N6O2S.C24H23N5O3S/c32-22-24-4-1-7-28(20-24)34-31(38)36-14-3-8-29(36)25-5-2-6-26(21-25)30(37)33-27-11-9-23(10-12-27)13-15-35-16-18-39-19-17-35;32-22-24-6-3-9-28(20-24)34-31(38)36-18-5-10-29(36)25-7-4-8-26(21-25)30(37)33-27-13-11-23(12-14-27)15-19-35-16-1-2-17-35;1-31-12-10-21-23(16-31)35-26(29-21)30-24(33)18-6-3-8-20(14-18)32-11-4-9-22(32)25(34)28-19-7-2-5-17(13-19)15-27;1-32-9-8-22-23(15-32)35-26(30-22)31-24(33)18-6-3-5-17(11-18)20-13-28-14-21(20)25(34)29-19-7-2-4-16(10-19)12-27;2*27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;1-15(22(30)26-18-8-6-16(13-25)7-9-18)32-19-5-3-4-17(12-19)23(31)28-24-27-20-10-11-29(2)14-21(20)33-24/h1-2,4-7,9-12,20-21,29H,3,8,13-19H2,(H,33,37)(H,34,38);3-4,6-9,11-14,20-21,29H,1-2,5,10,15-19H2,(H,33,37)(H,34,38);2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33);2-7,10-11,20-21,28H,8-9,13-15H2,1H3,(H,29,34)(H,30,31,33);2*1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);3-9,12,15H,10-11,14H2,1-2H3,(H,26,30)(H,27,28,31)/t2*29-;22-;20-,21+;19-,22+;19-,22-;15-/m1111011/s1
InChIKeySIGPGRJXHRTESE-GTUDUWDZSA-N
XLogP30.50
TPSA753.31 Ų
H-Bond Donors17
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003439.23
LogP ≤ 530.50
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1042

Analyze (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 160842961) is (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is CN1CCc2nc(NC(=O)c3cccc(N4CCC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc([C@H]4CNC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1.
What is the InChIKey of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is SIGPGRJXHRTESE-GTUDUWDZSA-N. The full InChI is InChI=1S/C31H33N5O3.C31H33N5O2.4C26H26N6O2S.C24H23N5O3S/c32-22-24-4-1-7-28(20-24)34-31(38)36-14-3-8-29(36)25-5-2-6-26(21-25)30(37)33-27-11-9-23(10-12-27)13-15-35-16-18-39-19-17-35;32-22-24-6-3-9-28(20-24)34-31(38)36-18-5-10-29(36)25-7-4-8-26(21-25)30(37)33-27-13-11-23(12-14-27)15-19-35-16-1-2-17-35;1-31-12-10-21-23(16-31)35-26(29-21)30-24(33)18-6-3-8-20(14-18)32-11-4-9-22(32)25(34)28-19-7-2-5-17(13-19)15-27;1-32-9-8-22-23(15-32)35-26(30-22)31-24(33)18-6-3-5-17(11-18)20-13-28-14-21(20)25(34)29-19-7-2-4-16(10-19)12-27;2*27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;1-15(22(30)26-18-8-6-16(13-25)7-9-18)32-19-5-3-4-17(12-19)23(31)28-24-27-20-10-11-29(2)14-21(20)33-24/h1-2,4-7,9-12,20-21,29H,3,8,13-19H2,(H,33,37)(H,34,38);3-4,6-9,11-14,20-21,29H,1-2,5,10,15-19H2,(H,33,37)(H,34,38);2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33);2-7,10-11,20-21,28H,8-9,13-15H2,1H3,(H,29,34)(H,30,31,33);2*1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);3-9,12,15H,10-11,14H2,1-2H3,(H,26,30)(H,27,28,31)/t2*29-;22-;20-,21+;19-,22+;19-,22-;15-/m1111011/s1.
What are the key properties of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 3439.23 g/mol, XLogP of 30.50, 38 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;3-[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;(2R)-N-(3-cyanophenyl)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-2-carboxamide;(3R,4S)-N-(3-cyanophenyl)-4-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-3-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-morpholin-4-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 160842961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).