(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

C112H136N16O9S4 — CID 160762869

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C(C)(C)C.C[C@H](CCc1ccc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
InChIInChI=1S/C32H38N4O2S.C29H30N4O2S.C26H36N4O2S.C25H32N4O3S/c1-21(16-17-23-12-8-18-33-23)29(37)35-28(32(2,3)4)31(38)36-19-9-15-27(36)30-34-26(20-39-30)25-14-7-11-22-10-5-6-13-24(22)25;1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23;1-17-9-7-12-20(15-17)21-16-33-25(28-21)22-13-8-14-30(22)26(32)23(19-10-5-4-6-11-19)29-24(31)18(2)27-3;1-15(26-5)22(30)28-21(25(2,3)4)24(31)29-12-8-10-19(29)23-27-18(14-33-23)17-13-32-20-11-7-6-9-16(17)20/h5-8,10-14,18,20-21,27-28,33H,9,15-17,19H2,1-4H3,(H,35,37);3-8,10-15,18-19,25-26,30H,9,16-17H2,1-2H3,(H,32,34);7,9,12,15-16,18-19,22-23,27H,4-6,8,10-11,13-14H2,1-3H3,(H,29,31);6-7,9,11,13-15,19,21,26H,8,10,12H2,1-5H3,(H,28,30)/t21-,27+,28-;19-,25-,26-;18-,22-,23-;15-,19-,21+/m1000/s1
InChIKeyRYHJRXAOBLHRNT-ORSWUMFWSA-N
MW1978.69 g/mol
LogP20.66
Rot. Bonds28

About (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (PubChem CID 160762869) has the molecular formula C112H136N16O9S4 and a molecular weight of 1978.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
PubChem CID160762869
Molecular FormulaC112H136N16O9S4
Molecular Weight1978.69 g/mol
Exact Mass1976.96
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C(C)(C)C.C[C@H](CCc1ccc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
InChIInChI=1S/C32H38N4O2S.C29H30N4O2S.C26H36N4O2S.C25H32N4O3S/c1-21(16-17-23-12-8-18-33-23)29(37)35-28(32(2,3)4)31(38)36-19-9-15-27(36)30-34-26(20-39-30)25-14-7-11-22-10-5-6-13-24(22)25;1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23;1-17-9-7-12-20(15-17)21-16-33-25(28-21)22-13-8-14-30(22)26(32)23(19-10-5-4-6-11-19)29-24(31)18(2)27-3;1-15(26-5)22(30)28-21(25(2,3)4)24(31)29-12-8-10-19(29)23-27-18(14-33-23)17-13-32-20-11-7-6-9-16(17)20/h5-8,10-14,18,20-21,27-28,33H,9,15-17,19H2,1-4H3,(H,35,37);3-8,10-15,18-19,25-26,30H,9,16-17H2,1-2H3,(H,32,34);7,9,12,15-16,18-19,22-23,27H,4-6,8,10-11,13-14H2,1-3H3,(H,29,31);6-7,9,11,13-15,19,21,26H,8,10,12H2,1-5H3,(H,28,30)/t21-,27+,28-;19-,25-,26-;18-,22-,23-;15-,19-,21+/m1000/s1
InChIKeyRYHJRXAOBLHRNT-ORSWUMFWSA-N
XLogP20.66
TPSA314.22 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.69
LogP ≤ 520.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran
CID 161425338
9,23-bis(furan-2-yl)-4-propan-2-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;4-propan-2-yl-9,23-bis(1H-pyrrol-2-yl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;4-propan-2-yl-9,23-di(selenophen-2-yl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;4-propan-2-yl-9,23-di(tellurophen-2-yl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;4-propan-2-yl-9,23-dithiophen-2-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
CID 157315100
(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 157339470
(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
CID 157489080
(2S)-N-[(1S)-2-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(5-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
CID 157541764
benzene;1-benzofuran;1-benzothiophene;2,3-dihydrofuran;2,3-dihydrothiophene;2,2-dimethylindene-1,3-dione;ethane;1H-indene;1H-indole;methane;2-methyl-1,3-benzothiazole;1-methyl-2,3-dihydroindole;2-methylisoindole-1,3-dione;naphthalene;pyridine
CID 157606196
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157786101
(2S)-N-[(1S)-2-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(5-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
CID 157802690
3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
CID 158451463
(4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10R,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;(4S,7S,10S,13R,22R)-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-10,13,18-trimethyl-16-methylidene-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone;methane
CID 158466125
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methane;methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 159226147
1-(1-benzofuran-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine;tert-butyl acetate;tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;ethanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 160349231

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (CID 160762869) is (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C(C)(C)C.C[C@H](CCc1ccc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?
The InChIKey is RYHJRXAOBLHRNT-ORSWUMFWSA-N. The full InChI is InChI=1S/C32H38N4O2S.C29H30N4O2S.C26H36N4O2S.C25H32N4O3S/c1-21(16-17-23-12-8-18-33-23)29(37)35-28(32(2,3)4)31(38)36-19-9-15-27(36)30-34-26(20-39-30)25-14-7-11-22-10-5-6-13-24(22)25;1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23;1-17-9-7-12-20(15-17)21-16-33-25(28-21)22-13-8-14-30(22)26(32)23(19-10-5-4-6-11-19)29-24(31)18(2)27-3;1-15(26-5)22(30)28-21(25(2,3)4)24(31)29-12-8-10-19(29)23-27-18(14-33-23)17-13-32-20-11-7-6-9-16(17)20/h5-8,10-14,18,20-21,27-28,33H,9,15-17,19H2,1-4H3,(H,35,37);3-8,10-15,18-19,25-26,30H,9,16-17H2,1-2H3,(H,32,34);7,9,12,15-16,18-19,22-23,27H,4-6,8,10-11,13-14H2,1-3H3,(H,29,31);6-7,9,11,13-15,19,21,26H,8,10,12H2,1-5H3,(H,28,30)/t21-,27+,28-;19-,25-,26-;18-,22-,23-;15-,19-,21+/m1000/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 1978.69 g/mol, XLogP of 20.66, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methyl-4-(1H-pyrrol-2-yl)butanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 160762869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).