N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride

C190H276Cl4F2N32O28 — CID 157166914

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(CCc2cccc(F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C36H54FN5O6.2C28H38N6O4.2C28H39N3O5.C21H30FN5.C21H34N4O4.4ClH/c1-24-18-28(39-30(19-24)40-31(43)46-34(2,3)4)21-26-22-42(33(45)48-36(8,9)10)23-29(26)38-15-17-41(32(44)47-35(5,6)7)16-14-25-12-11-13-27(37)20-25;2*1-19-13-22(15-21-17-33(18-23(21)31-32-29)25(35)37-27(2,3)4)30-24(14-19)34(26(36)38-28(5,6)7)16-20-11-9-8-10-12-20;2*1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20;1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16;1-13-8-15(23-17(9-13)24-18(26)28-20(2,3)4)10-14-11-25(12-16(14)22)19(27)29-21(5,6)7;;;;/h11-13,18-20,26,29,38H,14-17,21-23H2,1-10H3,(H,39,40,43);2*8-14,21,23H,15-18H2,1-7H3;2*8-14,21,23,32H,15-18H2,1-7H3;2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27);8-9,14,16H,10-12,22H2,1-7H3,(H,23,24,26);4*1H/t26-,29+;2*21-,23+;2*21-,23-;17-,20+;14-,16+;;;;/m0101000..../s1
InChIKeyPOZMGJGIONGZMC-OQSOJKPYSA-N
MW3636.30 g/mol
LogP36.59
Rot. Bonds44

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride (PubChem CID 157166914) has the molecular formula C190H276Cl4F2N32O28 and a molecular weight of 3636.30 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride
PubChem CID157166914
Molecular FormulaC190H276Cl4F2N32O28
Molecular Weight3636.30 g/mol
Exact Mass3631.99
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(CCc2cccc(F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C36H54FN5O6.2C28H38N6O4.2C28H39N3O5.C21H30FN5.C21H34N4O4.4ClH/c1-24-18-28(39-30(19-24)40-31(43)46-34(2,3)4)21-26-22-42(33(45)48-36(8,9)10)23-29(26)38-15-17-41(32(44)47-35(5,6)7)16-14-25-12-11-13-27(37)20-25;2*1-19-13-22(15-21-17-33(18-23(21)31-32-29)25(35)37-27(2,3)4)30-24(14-19)34(26(36)38-28(5,6)7)16-20-11-9-8-10-12-20;2*1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20;1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16;1-13-8-15(23-17(9-13)24-18(26)28-20(2,3)4)10-14-11-25(12-16(14)22)19(27)29-21(5,6)7;;;;/h11-13,18-20,26,29,38H,14-17,21-23H2,1-10H3,(H,39,40,43);2*8-14,21,23H,15-18H2,1-7H3;2*8-14,21,23,32H,15-18H2,1-7H3;2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27);8-9,14,16H,10-12,22H2,1-7H3,(H,23,24,26);4*1H/t26-,29+;2*21-,23+;2*21-,23-;17-,20+;14-,16+;;;;/m0101000..../s1
InChIKeyPOZMGJGIONGZMC-OQSOJKPYSA-N
XLogP36.59
TPSA729.97 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds44
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003636.30
LogP ≤ 536.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Analyze N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride (CID 157166914) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N=[N+]=[N-])nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(CCc2cccc(F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride?
The InChIKey is POZMGJGIONGZMC-OQSOJKPYSA-N. The full InChI is InChI=1S/C36H54FN5O6.2C28H38N6O4.2C28H39N3O5.C21H30FN5.C21H34N4O4.4ClH/c1-24-18-28(39-30(19-24)40-31(43)46-34(2,3)4)21-26-22-42(33(45)48-36(8,9)10)23-29(26)38-15-17-41(32(44)47-35(5,6)7)16-14-25-12-11-13-27(37)20-25;2*1-19-13-22(15-21-17-33(18-23(21)31-32-29)25(35)37-27(2,3)4)30-24(14-19)34(26(36)38-28(5,6)7)16-20-11-9-8-10-12-20;2*1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20;1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16;1-13-8-15(23-17(9-13)24-18(26)28-20(2,3)4)10-14-11-25(12-16(14)22)19(27)29-21(5,6)7;;;;/h11-13,18-20,26,29,38H,14-17,21-23H2,1-10H3,(H,39,40,43);2*8-14,21,23H,15-18H2,1-7H3;2*8-14,21,23,32H,15-18H2,1-7H3;2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27);8-9,14,16H,10-12,22H2,1-7H3,(H,23,24,26);4*1H/t26-,29+;2*21-,23+;2*21-,23-;17-,20+;14-,16+;;;;/m0101000..../s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride has a molecular weight of 3636.30 g/mol, XLogP of 36.59, 44 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;tert-butyl (3S,4S)-3-amino-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-azido-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[2-[2-(3-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate;tetrahydrochloride is sourced from PubChem (CID 157166914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).