4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

C230H244F3N47O21 — CID 157263766

IUPAC4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(C#C)cc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(OC(C)C)nc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6cccc(C#C)c6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\c1ccc(C#C)c(OC)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(C(F)(F)F)c(C#C)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C39H39F3N8O2.C39H42N8O3.C38H41N9O3.C38H44N8O5.2C38H39N7O4/c1-3-25-20-29(8-10-32(25)39(40,41)42)35(44)31-21-30(9-11-33(31)43)50-19-15-38(37(50)52)14-18-48(23-38)22-34(51)49-16-12-27(13-17-49)26-4-6-28(7-5-26)36(45)47-24-46-2;1-4-26-5-10-30(21-34(26)50-3)36(41)32-22-31(11-12-33(32)40)47-20-16-39(38(47)49)15-19-45(24-39)23-35(48)46-17-13-28(14-18-46)27-6-8-29(9-7-27)37(42)44-25-43-2;1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39;1-24(2)50-32-11-8-28(21-43-32)34(40)30-20-29(9-10-31(30)39)46-19-15-38(36(46)48)14-18-44(23-38)22-33(47)45-16-12-26(13-17-45)25-4-6-27(7-5-25)35(41)51-37(49)42-3;1-3-25-4-6-28(7-5-25)34(40)31-22-30(12-13-32(31)39)45-21-17-38(36(45)47)16-20-43(24-38)23-33(46)44-18-14-27(15-19-44)26-8-10-29(11-9-26)35(41)49-37(48)42-2;1-3-25-5-4-6-29(21-25)34(40)31-22-30(11-12-32(31)39)45-20-16-38(36(45)47)15-19-43(24-38)23-33(46)44-17-13-27(14-18-44)26-7-9-28(10-8-26)35(41)49-37(48)42-2/h1,4-12,20-21,24,44H,13-19,22-23,43H2,2H3,(H2,45,46,47);1,5-13,21-22,25,41H,14-20,23-24,40H2,2-3H3,(H2,42,43,44);3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44);4-12,20-21,24,40-41H,13-19,22-23,39H2,1-3H3,(H,42,49);1,4-14,22,40-41H,15-21,23-24,39H2,2H3,(H,42,48);1,4-13,21-22,40-41H,14-20,23-24,39H2,2H3,(H,42,48)/b44-35+;41-36+;41-35+;3*40-34+,41-35-/t38-;39-;4*38-/m000000/s1
InChIKeyAXTNDAHICGWUFU-FZZVEPSESA-N
MW4059.78 g/mol
LogP24.73
Rot. Bonds49

About 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (PubChem CID 157263766) has the molecular formula C230H244F3N47O21 and a molecular weight of 4059.78 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
PubChem CID157263766
Molecular FormulaC230H244F3N47O21
Molecular Weight4059.78 g/mol
Exact Mass4056.94
IUPAC Name4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(C#C)cc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(OC(C)C)nc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6cccc(C#C)c6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\c1ccc(C#C)c(OC)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(C(F)(F)F)c(C#C)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C39H39F3N8O2.C39H42N8O3.C38H41N9O3.C38H44N8O5.2C38H39N7O4/c1-3-25-20-29(8-10-32(25)39(40,41)42)35(44)31-21-30(9-11-33(31)43)50-19-15-38(37(50)52)14-18-48(23-38)22-34(51)49-16-12-27(13-17-49)26-4-6-28(7-5-26)36(45)47-24-46-2;1-4-26-5-10-30(21-34(26)50-3)36(41)32-22-31(11-12-33(32)40)47-20-16-39(38(47)49)15-19-45(24-39)23-35(48)46-17-13-28(14-18-46)27-6-8-29(9-7-27)37(42)44-25-43-2;1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39;1-24(2)50-32-11-8-28(21-43-32)34(40)30-20-29(9-10-31(30)39)46-19-15-38(36(46)48)14-18-44(23-38)22-33(47)45-16-12-26(13-17-45)25-4-6-27(7-5-25)35(41)51-37(49)42-3;1-3-25-4-6-28(7-5-25)34(40)31-22-30(12-13-32(31)39)45-21-17-38(36(45)47)16-20-43(24-38)23-33(46)44-18-14-27(15-19-44)26-8-10-29(11-9-26)35(41)49-37(48)42-2;1-3-25-5-4-6-29(21-25)34(40)31-22-30(11-12-32(31)39)45-20-16-38(36(45)47)15-19-43(24-38)23-33(46)44-17-13-27(14-18-44)26-7-9-28(10-8-26)35(41)49-37(48)42-2/h1,4-12,20-21,24,44H,13-19,22-23,43H2,2H3,(H2,45,46,47);1,5-13,21-22,25,41H,14-20,23-24,40H2,2-3H3,(H2,42,43,44);3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44);4-12,20-21,24,40-41H,13-19,22-23,39H2,1-3H3,(H,42,49);1,4-14,22,40-41H,15-21,23-24,39H2,2H3,(H,42,48);1,4-13,21-22,40-41H,14-20,23-24,39H2,2H3,(H,42,48)/b44-35+;41-36+;41-35+;3*40-34+,41-35-/t38-;39-;4*38-/m000000/s1
InChIKeyAXTNDAHICGWUFU-FZZVEPSESA-N
XLogP24.73
TPSA965.51 Ų
H-Bond Donors21
H-Bond Acceptors47
Rotatable Bonds49
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004059.78
LogP ≤ 524.73
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1047

Analyze 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate with MolForge

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What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (CID 157263766) is 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The canonical SMILES for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is [H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(C#C)cc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(OC(C)C)nc6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6cccc(C#C)c6)c5)C4=O)C3)CC2)cc1.[H]/N=C(\c1ccc(C#C)c(OC)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(C(F)(F)F)c(C#C)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The InChIKey is AXTNDAHICGWUFU-FZZVEPSESA-N. The full InChI is InChI=1S/C39H39F3N8O2.C39H42N8O3.C38H41N9O3.C38H44N8O5.2C38H39N7O4/c1-3-25-20-29(8-10-32(25)39(40,41)42)35(44)31-21-30(9-11-33(31)43)50-19-15-38(37(50)52)14-18-48(23-38)22-34(51)49-16-12-27(13-17-49)26-4-6-28(7-5-26)36(45)47-24-46-2;1-4-26-5-10-30(21-34(26)50-3)36(41)32-22-31(11-12-33(32)40)47-20-16-39(38(47)49)15-19-45(24-39)23-35(48)46-17-13-28(14-18-46)27-6-8-29(9-7-27)37(42)44-25-43-2;1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39;1-24(2)50-32-11-8-28(21-43-32)34(40)30-20-29(9-10-31(30)39)46-19-15-38(36(46)48)14-18-44(23-38)22-33(47)45-16-12-26(13-17-45)25-4-6-27(7-5-25)35(41)51-37(49)42-3;1-3-25-4-6-28(7-5-25)34(40)31-22-30(12-13-32(31)39)45-21-17-38(36(45)47)16-20-43(24-38)23-33(46)44-18-14-27(15-19-44)26-8-10-29(11-9-26)35(41)49-37(48)42-2;1-3-25-5-4-6-29(21-25)34(40)31-22-30(11-12-32(31)39)45-20-16-38(36(45)47)15-19-43(24-38)23-33(46)44-17-13-27(14-18-44)26-7-9-28(10-8-26)35(41)49-37(48)42-2/h1,4-12,20-21,24,44H,13-19,22-23,43H2,2H3,(H2,45,46,47);1,5-13,21-22,25,41H,14-20,23-24,40H2,2-3H3,(H2,42,43,44);3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44);4-12,20-21,24,40-41H,13-19,22-23,39H2,1-3H3,(H,42,49);1,4-14,22,40-41H,15-21,23-24,39H2,2H3,(H,42,48);1,4-13,21-22,40-41H,14-20,23-24,39H2,2H3,(H,42,48)/b44-35+;41-36+;41-35+;3*40-34+,41-35-/t38-;39-;4*38-/m000000/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate has a molecular weight of 4059.78 g/mol, XLogP of 24.73, 49 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynyl-3-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-[3-ethynyl-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(3-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(4-ethynylbenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate;methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is sourced from PubChem (CID 157263766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).