(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide

C191H216N32O17S — CID 159658724

IUPAC(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)cc2)c1.CC(C)CC(C(=O)NCC#N)n1cc(-c2ccc(N3CCNCC3)cc2)ccc1=O.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CC(=O)N3CCOCC3)cc2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3CCCN3C(=O)c4ccccc4C3=O)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)n1ccnc(-c2ccc(N3CCNCC3)cc2)c1=O.COc1ccc(CN2CCN(c3ccc(-c4nccn(C(CC(C)C)C(=O)NCC#N)c4=O)cc3)CC2)cc1
InChIInChI=1S/C33H32N4O3.C30H36N6O3.C29H33N5O.C28H27N3O3S.C26H31N3O3.C23H29N5O2.C22H28N6O2/c1-22(2)19-29(31(38)35-15-14-34)25-8-5-7-23(20-25)24-11-12-30-26(21-24)13-18-36(30)16-6-17-37-32(39)27-9-3-4-10-28(27)33(37)40;1-22(2)20-27(29(37)33-13-12-31)36-15-14-32-28(30(36)38)24-6-8-25(9-7-24)35-18-16-34(17-19-35)21-23-4-10-26(39-3)11-5-23;1-22(2)20-27(29(35)32-15-13-30)25-7-5-6-24(21-25)23-9-11-26(12-10-23)33-16-18-34(19-17-33)28-8-3-4-14-31-28;1-20(2)17-26(28(32)30-15-14-29)23-8-6-7-21(18-23)22-11-12-27-24(19-22)13-16-31(27)35(33,34)25-9-4-3-5-10-25;1-19(2)16-24(26(31)28-11-10-27)23-5-3-4-22(18-23)21-8-6-20(7-9-21)17-25(30)29-12-14-32-15-13-29;1-17(2)15-21(23(30)26-10-9-24)28-16-19(5-8-22(28)29)18-3-6-20(7-4-18)27-13-11-25-12-14-27;1-16(2)15-19(21(29)26-8-7-23)28-14-11-25-20(22(28)30)17-3-5-18(6-4-17)27-12-9-24-10-13-27/h3-5,7-13,18,20-22,29H,6,15-17,19H2,1-2H3,(H,35,38);4-11,14-15,22,27H,13,16-21H2,1-3H3,(H,33,37);3-12,14,21-22,27H,15-20H2,1-2H3,(H,32,35);3-13,16,18-20,26H,15,17H2,1-2H3,(H,30,32);3-9,18-19,24H,11-17H2,1-2H3,(H,28,31);3-8,16-17,21,25H,10-15H2,1-2H3,(H,26,30);3-6,11,14,16,19,24H,8-10,12-13,15H2,1-2H3,(H,26,29)/t29-;;;26-;24-;;19-/m1..11.0/s1
InChIKeyMSMYVGXNCCIYRN-KHTJYTDDSA-N
MW3264.10 g/mol
LogP26.61
Rot. Bonds58

About (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide

(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide (PubChem CID 159658724) has the molecular formula C191H216N32O17S and a molecular weight of 3264.10 g/mol. Its IUPAC name is (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide
PubChem CID159658724
Molecular FormulaC191H216N32O17S
Molecular Weight3264.10 g/mol
Exact Mass3261.67
IUPAC Name(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)cc2)c1.CC(C)CC(C(=O)NCC#N)n1cc(-c2ccc(N3CCNCC3)cc2)ccc1=O.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CC(=O)N3CCOCC3)cc2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3CCCN3C(=O)c4ccccc4C3=O)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)n1ccnc(-c2ccc(N3CCNCC3)cc2)c1=O.COc1ccc(CN2CCN(c3ccc(-c4nccn(C(CC(C)C)C(=O)NCC#N)c4=O)cc3)CC2)cc1
InChIInChI=1S/C33H32N4O3.C30H36N6O3.C29H33N5O.C28H27N3O3S.C26H31N3O3.C23H29N5O2.C22H28N6O2/c1-22(2)19-29(31(38)35-15-14-34)25-8-5-7-23(20-25)24-11-12-30-26(21-24)13-18-36(30)16-6-17-37-32(39)27-9-3-4-10-28(27)33(37)40;1-22(2)20-27(29(37)33-13-12-31)36-15-14-32-28(30(36)38)24-6-8-25(9-7-24)35-18-16-34(17-19-35)21-23-4-10-26(39-3)11-5-23;1-22(2)20-27(29(35)32-15-13-30)25-7-5-6-24(21-25)23-9-11-26(12-10-23)33-16-18-34(19-17-33)28-8-3-4-14-31-28;1-20(2)17-26(28(32)30-15-14-29)23-8-6-7-21(18-23)22-11-12-27-24(19-22)13-16-31(27)35(33,34)25-9-4-3-5-10-25;1-19(2)16-24(26(31)28-11-10-27)23-5-3-4-22(18-23)21-8-6-20(7-9-21)17-25(30)29-12-14-32-15-13-29;1-17(2)15-21(23(30)26-10-9-24)28-16-19(5-8-22(28)29)18-3-6-20(7-4-18)27-13-11-25-12-14-27;1-16(2)15-19(21(29)26-8-7-23)28-14-11-25-20(22(28)30)17-3-5-18(6-4-17)27-12-9-24-10-13-27/h3-5,7-13,18,20-22,29H,6,15-17,19H2,1-2H3,(H,35,38);4-11,14-15,22,27H,13,16-21H2,1-3H3,(H,33,37);3-12,14,21-22,27H,15-20H2,1-2H3,(H,32,35);3-13,16,18-20,26H,15,17H2,1-2H3,(H,30,32);3-9,18-19,24H,11-17H2,1-2H3,(H,28,31);3-8,16-17,21,25H,10-15H2,1-2H3,(H,26,30);3-6,11,14,16,19,24H,8-10,12-13,15H2,1-2H3,(H,26,29)/t29-;;;26-;24-;;19-/m1..11.0/s1
InChIKeyMSMYVGXNCCIYRN-KHTJYTDDSA-N
XLogP26.61
TPSA638.55 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds58
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003264.10
LogP ≤ 526.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide with MolForge

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Related Compounds

1-(2-chloroethyl)-3-(4-methylphenyl)urea;2-chloro-N-(4-methylphenyl)acetamide;1-(3-chloropropyl)-3-(4-methylphenyl)urea;1,5-dimethylindole;5-methyl-2,3-dihydro-1-benzofuran;2-methyl-1H-indole;2-methylnaphthalene;N-(4-methylphenyl)acetamide;N-(4-methylphenyl)benzamide;N-(4-methylphenyl)cyclopropanecarboxamide;N-(4-methylphenyl)morpholine-4-carboxamide;N-(4-methylphenyl)-6-morpholin-4-ylpyridine-3-sulfonamide;1-(4-methylphenyl)-3-(4-phenoxyphenyl)propan-2-one;1-(4-methylphenyl)-3-(2-phenylethyl)urea
CID 157246849
1-(benzenesulfonyl)-2-propan-2-ylindole;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1-methyl-2,3-dihydroindole;2-tert-butyl-1-(2-phenylethyl)indole;5-tert-butyl-3-propan-2-yloxypyridin-2-amine;N-cyclopropyl-4-propan-2-ylbenzamide;2-methoxy-5-propan-2-ylpyridine;2-[(E)-3-methylbut-1-enyl]benzenesulfonamide;[(Z)-4-methylpent-2-en-2-yl]benzene;2-methyl-N-phenylpropanamide;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;1-methyl-5-propan-2-yl-3H-indol-2-one;2-methyl-1-propan-2-yloxypropane;4-(propan-2-yloxymethyl)pyridine;N-(4-propan-2-ylphenyl)methanesulfonamide
CID 158163238
1-(benzenesulfonyl)-2-propan-2-yl-1H-indene;5-tert-butyl-1,3-dihydroindol-2-one;2-tert-butyl-1-(2-phenylethyl)indole;5-tert-butyl-3-propan-2-yloxypyridin-2-amine;N-cyclopropyl-4-propan-2-ylbenzamide;2-methoxy-5-propan-2-ylpyridine;2-[(E)-3-methylbut-1-enyl]benzenesulfonamide;[(Z)-4-methylpent-2-en-2-yl]benzene;2-methyl-N-phenylpropanamide;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;1-methyl-5-propan-2-yl-2,3-dihydroindole;2-methyl-1-propan-2-yloxypropane;4-(propan-2-yloxymethyl)pyridine;N-(4-propan-2-ylphenyl)methanesulfonamide
CID 158334230
1-(benzenesulfonyl)-2-methylindole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-methyl-2,3-dihydroindole;2-tert-butyl-1-(2-phenylethyl)indole;5-tert-butyl-3-propan-2-yloxypyridin-2-amine;6-tert-butyl-1,3,3-trimethylindol-2-one;1-(3,3-dimethylbut-1-en-2-yl)-4-methoxybenzene;N,N-dimethyl-4-propan-2-ylaniline;1-isoquinolin-1-yl-3-methylbutan-2-one;2-methoxy-5-propan-2-ylpyridine;2-[(E)-3-methylbut-1-enyl]benzenesulfonamide;[(Z)-4-methylpent-2-en-2-yl]benzene;2-methyl-N-phenylpropanamide;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;2-methyl-1-propan-2-yloxypropane;3-(propan-2-yloxymethyl)pyridine;4-(propan-2-yloxymethyl)pyridine
CID 161106203
3,5-diamino-N-[8-[1-(benzenesulfonyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(3H-isoindole-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1-methylindazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(4-phenylmethoxybenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(propan-2-ylcarbamoylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(6,7,8,9-tetrahydro-5H-fluorene-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1,2,3-trimethylindole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 161616507
4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-3-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 163649611

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The IUPAC name of (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide (CID 159658724) is (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide.
What is the SMILES notation for (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The canonical SMILES for (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)cc2)c1.CC(C)CC(C(=O)NCC#N)n1cc(-c2ccc(N3CCNCC3)cc2)ccc1=O.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CC(=O)N3CCOCC3)cc2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3CCCN3C(=O)c4ccccc4C3=O)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1.CC(C)C[C@@H](C(=O)NCC#N)n1ccnc(-c2ccc(N3CCNCC3)cc2)c1=O.COc1ccc(CN2CCN(c3ccc(-c4nccn(C(CC(C)C)C(=O)NCC#N)c4=O)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The InChIKey is MSMYVGXNCCIYRN-KHTJYTDDSA-N. The full InChI is InChI=1S/C33H32N4O3.C30H36N6O3.C29H33N5O.C28H27N3O3S.C26H31N3O3.C23H29N5O2.C22H28N6O2/c1-22(2)19-29(31(38)35-15-14-34)25-8-5-7-23(20-25)24-11-12-30-26(21-24)13-18-36(30)16-6-17-37-32(39)27-9-3-4-10-28(27)33(37)40;1-22(2)20-27(29(37)33-13-12-31)36-15-14-32-28(30(36)38)24-6-8-25(9-7-24)35-18-16-34(17-19-35)21-23-4-10-26(39-3)11-5-23;1-22(2)20-27(29(35)32-15-13-30)25-7-5-6-24(21-25)23-9-11-26(12-10-23)33-16-18-34(19-17-33)28-8-3-4-14-31-28;1-20(2)17-26(28(32)30-15-14-29)23-8-6-7-21(18-23)22-11-12-27-24(19-22)13-16-31(27)35(33,34)25-9-4-3-5-10-25;1-19(2)16-24(26(31)28-11-10-27)23-5-3-4-22(18-23)21-8-6-20(7-9-21)17-25(30)29-12-14-32-15-13-29;1-17(2)15-21(23(30)26-10-9-24)28-16-19(5-8-22(28)29)18-3-6-20(7-4-18)27-13-11-25-12-14-27;1-16(2)15-19(21(29)26-8-7-23)28-14-11-25-20(22(28)30)17-3-5-18(6-4-17)27-12-9-24-10-13-27/h3-5,7-13,18,20-22,29H,6,15-17,19H2,1-2H3,(H,35,38);4-11,14-15,22,27H,13,16-21H2,1-3H3,(H,33,37);3-12,14,21-22,27H,15-20H2,1-2H3,(H,32,35);3-13,16,18-20,26H,15,17H2,1-2H3,(H,30,32);3-9,18-19,24H,11-17H2,1-2H3,(H,28,31);3-8,16-17,21,25H,10-15H2,1-2H3,(H,26,30);3-6,11,14,16,19,24H,8-10,12-13,15H2,1-2H3,(H,26,29)/t29-;;;26-;24-;;19-/m1..11.0/s1.
What are the key properties of (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide?
(2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide has a molecular weight of 3264.10 g/mol, XLogP of 26.61, 58 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[1-(benzenesulfonyl)indol-5-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide;(2R)-N-(cyanomethyl)-2-[3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-5-yl]phenyl]-4-methylpentanamide;N-(cyanomethyl)-2-[3-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-2-oxopyrazin-1-yl]-4-methylpentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]phenyl]pentanamide;(2S)-N-(cyanomethyl)-4-methyl-2-[2-oxo-3-(4-piperazin-1-ylphenyl)pyrazin-1-yl]pentanamide;N-(cyanomethyl)-4-methyl-2-[2-oxo-5-(4-piperazin-1-ylphenyl)-1-pyridinyl]pentanamide;(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 159658724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).