(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C176H238F6N26O18 — CID 159090022

IUPAC(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1cccc([C@@H]2CCCN2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)n1)c1ccccc1F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1
InChIInChI=1S/C33H46FN5O4.C29H39FN4O3.C28H38FN5O2.C24H31FN4O.C24H26FN3.C16H18FN3.C13H23NO4.C9H17NO4/c1-22(37(5)32(42)43-33(2,3)4)30(40)36-29(23-14-8-7-9-15-23)31(41)39-21-13-19-27(39)25-17-12-20-28(35-25)38(6)26-18-11-10-16-24(26)34;1-29(2,3)37-28(36)32-26(20-12-6-5-7-13-20)27(35)34-19-11-17-24(34)22-15-10-18-25(31-22)33(4)23-16-9-8-14-21(23)30;1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29;1-28(20-13-6-5-11-18(20)25)22-15-7-12-19(27-22)21-14-8-16-29(21)24(30)23(26)17-9-3-2-4-10-17;1-18(19-10-4-3-5-11-19)28-17-9-15-23(28)21-13-8-16-24(26-21)27(2)22-14-7-6-12-20(22)25;1-20(15-9-3-2-6-12(15)17)16-10-4-7-14(19-16)13-8-5-11-18-13;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h10-12,16-18,20,22-23,27,29H,7-9,13-15,19,21H2,1-6H3,(H,36,40);8-10,14-16,18,20,24,26H,5-7,11-13,17,19H2,1-4H3,(H,32,36);7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35);5-7,11-13,15,17,21,23H,2-4,8-10,14,16,26H2,1H3;3-8,10-14,16,18,23H,9,15,17H2,1-2H3;2-4,6-7,9-10,13,18H,5,8,11H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);6H,1-5H3,(H,11,12)/t22-,27-,29-;24-,26-;19-,24-,26-;21-,23-;18-,23+;13-;10-;6-/m00001000/s1
InChIKeyKBYCMVHTOOPOAK-WQWSVGSMSA-N
MW3119.99 g/mol
LogP34.15
Rot. Bonds40

About (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 159090022) has the molecular formula C176H238F6N26O18 and a molecular weight of 3119.99 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID159090022
Molecular FormulaC176H238F6N26O18
Molecular Weight3119.99 g/mol
Exact Mass3117.84
IUPAC Name(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1cccc([C@@H]2CCCN2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)n1)c1ccccc1F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1
InChIInChI=1S/C33H46FN5O4.C29H39FN4O3.C28H38FN5O2.C24H31FN4O.C24H26FN3.C16H18FN3.C13H23NO4.C9H17NO4/c1-22(37(5)32(42)43-33(2,3)4)30(40)36-29(23-14-8-7-9-15-23)31(41)39-21-13-19-27(39)25-17-12-20-28(35-25)38(6)26-18-11-10-16-24(26)34;1-29(2,3)37-28(36)32-26(20-12-6-5-7-13-20)27(35)34-19-11-17-24(34)22-15-10-18-25(31-22)33(4)23-16-9-8-14-21(23)30;1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29;1-28(20-13-6-5-11-18(20)25)22-15-7-12-19(27-22)21-14-8-16-29(21)24(30)23(26)17-9-3-2-4-10-17;1-18(19-10-4-3-5-11-19)28-17-9-15-23(28)21-13-8-16-24(26-21)27(2)22-14-7-6-12-20(22)25;1-20(15-9-3-2-6-12(15)17)16-10-4-7-14(19-16)13-8-5-11-18-13;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h10-12,16-18,20,22-23,27,29H,7-9,13-15,19,21H2,1-6H3,(H,36,40);8-10,14-16,18,20,24,26H,5-7,11-13,17,19H2,1-4H3,(H,32,36);7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35);5-7,11-13,15,17,21,23H,2-4,8-10,14,16,26H2,1H3;3-8,10-14,16,18,23H,9,15,17H2,1-2H3;2-4,6-7,9-10,13,18H,5,8,11H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);6H,1-5H3,(H,11,12)/t22-,27-,29-;24-,26-;19-,24-,26-;21-,23-;18-,23+;13-;10-;6-/m00001000/s1
InChIKeyKBYCMVHTOOPOAK-WQWSVGSMSA-N
XLogP34.15
TPSA499.88 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003119.99
LogP ≤ 534.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 143118435
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11526136
3-bromo-5-[(2S)-pyrrolidin-2-yl]pyridine;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid
CID 162050479
benzyl N-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-phenylmethoxycarbonylamino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
CID 161120028
(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 158385796
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857542
(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;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate
CID 159303748
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane
CID 159313002
CID 161289486
CID 161289486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 159090022) is (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1cccc([C@@H]2CCCN2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)n1)c1ccccc1F.CN(c1cccc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)n1)c1ccccc1F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1.
What is the InChIKey of (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is KBYCMVHTOOPOAK-WQWSVGSMSA-N. The full InChI is InChI=1S/C33H46FN5O4.C29H39FN4O3.C28H38FN5O2.C24H31FN4O.C24H26FN3.C16H18FN3.C13H23NO4.C9H17NO4/c1-22(37(5)32(42)43-33(2,3)4)30(40)36-29(23-14-8-7-9-15-23)31(41)39-21-13-19-27(39)25-17-12-20-28(35-25)38(6)26-18-11-10-16-24(26)34;1-29(2,3)37-28(36)32-26(20-12-6-5-7-13-20)27(35)34-19-11-17-24(34)22-15-10-18-25(31-22)33(4)23-16-9-8-14-21(23)30;1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29;1-28(20-13-6-5-11-18(20)25)22-15-7-12-19(27-22)21-14-8-16-29(21)24(30)23(26)17-9-3-2-4-10-17;1-18(19-10-4-3-5-11-19)28-17-9-15-23(28)21-13-8-16-24(26-21)27(2)22-14-7-6-12-20(22)25;1-20(15-9-3-2-6-12(15)17)16-10-4-7-14(19-16)13-8-5-11-18-13;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h10-12,16-18,20,22-23,27,29H,7-9,13-15,19,21H2,1-6H3,(H,36,40);8-10,14-16,18,20,24,26H,5-7,11-13,17,19H2,1-4H3,(H,32,36);7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35);5-7,11-13,15,17,21,23H,2-4,8-10,14,16,26H2,1H3;3-8,10-14,16,18,23H,9,15,17H2,1-2H3;2-4,6-7,9-10,13,18H,5,8,11H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);6H,1-5H3,(H,11,12)/t22-,27-,29-;24-,26-;19-,24-,26-;21-,23-;18-,23+;13-;10-;6-/m00001000/s1.
What are the key properties of (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 3119.99 g/mol, XLogP of 34.15, 40 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 159090022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).