2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

C256H401F3N83O17P — CID 158264857

IUPAC2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccc(OC)cc23)CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCCNC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1.N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCCP(=O)(O)O.c1ccc2c(NCc3cn(CCCNCCCC4CCCCC4)nn3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1
InChIInChI=1S/C42H69N13O2.C41H57F3N12O2.C38H61N13.C38H60N12O2.C35H55N11O4.C32H49N11O3.C30H50N11O4P/c43-37(41(57)47-26-10-25-46-33-14-5-2-6-15-33)18-19-39(56)54-28-20-34(21-29-54)49-40-36-16-7-8-17-38(36)50-42(51-40)48-30-35-31-55(53-52-35)27-11-23-44-22-9-24-45-32-12-3-1-4-13-32;42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31;1-3-13-31(14-4-1)15-9-20-39-22-11-25-50-29-33(46-48-50)27-42-37-35-18-7-8-19-36(35)44-38(45-37)43-28-34-30-51(49-47-34)26-12-23-40-21-10-24-41-32-16-5-2-6-17-32;39-33(37(52)49-22-7-2-8-23-49)15-16-35(51)48-25-17-30(18-26-48)43-36-32-13-5-6-14-34(32)44-38(45-36)42-27-31-28-50(47-46-31)24-10-20-40-19-9-21-41-29-11-3-1-4-12-29;1-49-28-10-12-31-29(22-28)33(40-26-14-20-45(21-15-26)32(47)13-11-30(36)34(48)50-2)42-35(41-31)39-23-27-24-46(44-43-27)19-7-17-37-16-6-18-38-25-8-4-3-5-9-25;33-27(31(45)46)12-13-29(44)41-18-20-42(21-19-41)30-26-10-4-5-11-28(26)37-32(38-30)36-22-25-23-43(40-39-25)17-7-15-34-14-6-16-35-24-8-2-1-3-9-24;31-26(29(42)35-18-20-46(43,44)45)12-6-16-34-28-25-11-4-5-13-27(25)37-30(38-28)36-21-24-22-41(40-39-24)19-8-15-32-14-7-17-33-23-9-2-1-3-10-23/h7-8,16-17,31-34,37,44-46H,1-6,9-15,18-30,43H2,(H,47,57)(H2,48,49,50,51);4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52);7-8,18-19,29-32,39-41H,1-6,9-17,20-28H2,(H2,42,43,44,45);5-6,13-14,28-30,33,40-41H,1-4,7-12,15-27,39H2,(H2,42,43,44,45);10,12,22,24-26,30,37-38H,3-9,11,13-21,23,36H2,1-2H3,(H2,39,40,41,42);4-5,10-11,23-24,27,34-35H,1-3,6-9,12-22,33H2,(H,45,46)(H,36,37,38);4-5,11,13,22-23,26,32-33H,1-3,6-10,12,14-21,31H2,(H,35,42)(H2,43,44,45)(H2,34,36,37,38)/t37-;35-;;33-;30-;27-;26-/m00.0000/s1
InChIKeyGIHUISZNNKPSOD-CDVALFBTSA-N
MW5001.56 g/mol
LogP25.08
Rot. Bonds141

About 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (PubChem CID 158264857) has the molecular formula C256H401F3N83O17P and a molecular weight of 5001.56 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Name2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
PubChem CID158264857
Molecular FormulaC256H401F3N83O17P
Molecular Weight5001.56 g/mol
Exact Mass4998.28
IUPAC Name2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccc(OC)cc23)CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCCNC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1.N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCCP(=O)(O)O.c1ccc2c(NCc3cn(CCCNCCCC4CCCCC4)nn3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1
InChIInChI=1S/C42H69N13O2.C41H57F3N12O2.C38H61N13.C38H60N12O2.C35H55N11O4.C32H49N11O3.C30H50N11O4P/c43-37(41(57)47-26-10-25-46-33-14-5-2-6-15-33)18-19-39(56)54-28-20-34(21-29-54)49-40-36-16-7-8-17-38(36)50-42(51-40)48-30-35-31-55(53-52-35)27-11-23-44-22-9-24-45-32-12-3-1-4-13-32;42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31;1-3-13-31(14-4-1)15-9-20-39-22-11-25-50-29-33(46-48-50)27-42-37-35-18-7-8-19-36(35)44-38(45-37)43-28-34-30-51(49-47-34)26-12-23-40-21-10-24-41-32-16-5-2-6-17-32;39-33(37(52)49-22-7-2-8-23-49)15-16-35(51)48-25-17-30(18-26-48)43-36-32-13-5-6-14-34(32)44-38(45-36)42-27-31-28-50(47-46-31)24-10-20-40-19-9-21-41-29-11-3-1-4-12-29;1-49-28-10-12-31-29(22-28)33(40-26-14-20-45(21-15-26)32(47)13-11-30(36)34(48)50-2)42-35(41-31)39-23-27-24-46(44-43-27)19-7-17-37-16-6-18-38-25-8-4-3-5-9-25;33-27(31(45)46)12-13-29(44)41-18-20-42(21-19-41)30-26-10-4-5-11-28(26)37-32(38-30)36-22-25-23-43(40-39-25)17-7-15-34-14-6-16-35-24-8-2-1-3-9-24;31-26(29(42)35-18-20-46(43,44)45)12-6-16-34-28-25-11-4-5-13-27(25)37-30(38-28)36-21-24-22-41(40-39-24)19-8-15-32-14-7-17-33-23-9-2-1-3-10-23/h7-8,16-17,31-34,37,44-46H,1-6,9-15,18-30,43H2,(H,47,57)(H2,48,49,50,51);4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52);7-8,18-19,29-32,39-41H,1-6,9-17,20-28H2,(H2,42,43,44,45);5-6,13-14,28-30,33,40-41H,1-4,7-12,15-27,39H2,(H2,42,43,44,45);10,12,22,24-26,30,37-38H,3-9,11,13-21,23,36H2,1-2H3,(H2,39,40,41,42);4-5,10-11,23-24,27,34-35H,1-3,6-9,12-22,33H2,(H,45,46)(H,36,37,38);4-5,11,13,22-23,26,32-33H,1-3,6-10,12,14-21,31H2,(H,35,42)(H2,43,44,45)(H2,34,36,37,38)/t37-;35-;;33-;30-;27-;26-/m00.0000/s1
InChIKeyGIHUISZNNKPSOD-CDVALFBTSA-N
XLogP25.08
TPSA1273.89 Ų
H-Bond Donors41
H-Bond Acceptors88
Rotatable Bonds141
Heavy Atoms360
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005001.56
LogP ≤ 525.08
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1088

Analyze 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate with MolForge

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What is the IUPAC name of 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (CID 158264857) is 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is COC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccc(OC)cc23)CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCCNC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1.N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCCP(=O)(O)O.c1ccc2c(NCc3cn(CCCNCCCC4CCCCC4)nn3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1.
What is the InChIKey of 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is GIHUISZNNKPSOD-CDVALFBTSA-N. The full InChI is InChI=1S/C42H69N13O2.C41H57F3N12O2.C38H61N13.C38H60N12O2.C35H55N11O4.C32H49N11O3.C30H50N11O4P/c43-37(41(57)47-26-10-25-46-33-14-5-2-6-15-33)18-19-39(56)54-28-20-34(21-29-54)49-40-36-16-7-8-17-38(36)50-42(51-40)48-30-35-31-55(53-52-35)27-11-23-44-22-9-24-45-32-12-3-1-4-13-32;42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31;1-3-13-31(14-4-1)15-9-20-39-22-11-25-50-29-33(46-48-50)27-42-37-35-18-7-8-19-36(35)44-38(45-37)43-28-34-30-51(49-47-34)26-12-23-40-21-10-24-41-32-16-5-2-6-17-32;39-33(37(52)49-22-7-2-8-23-49)15-16-35(51)48-25-17-30(18-26-48)43-36-32-13-5-6-14-34(32)44-38(45-36)42-27-31-28-50(47-46-31)24-10-20-40-19-9-21-41-29-11-3-1-4-12-29;1-49-28-10-12-31-29(22-28)33(40-26-14-20-45(21-15-26)32(47)13-11-30(36)34(48)50-2)42-35(41-31)39-23-27-24-46(44-43-27)19-7-17-37-16-6-18-38-25-8-4-3-5-9-25;33-27(31(45)46)12-13-29(44)41-18-20-42(21-19-41)30-26-10-4-5-11-28(26)37-32(38-30)36-22-25-23-43(40-39-25)17-7-15-34-14-6-16-35-24-8-2-1-3-9-24;31-26(29(42)35-18-20-46(43,44)45)12-6-16-34-28-25-11-4-5-13-27(25)37-30(38-28)36-21-24-22-41(40-39-24)19-8-15-32-14-7-17-33-23-9-2-1-3-10-23/h7-8,16-17,31-34,37,44-46H,1-6,9-15,18-30,43H2,(H,47,57)(H2,48,49,50,51);4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52);7-8,18-19,29-32,39-41H,1-6,9-17,20-28H2,(H2,42,43,44,45);5-6,13-14,28-30,33,40-41H,1-4,7-12,15-27,39H2,(H2,42,43,44,45);10,12,22,24-26,30,37-38H,3-9,11,13-21,23,36H2,1-2H3,(H2,39,40,41,42);4-5,10-11,23-24,27,34-35H,1-3,6-9,12-22,33H2,(H,45,46)(H,36,37,38);4-5,11,13,22-23,26,32-33H,1-3,6-10,12,14-21,31H2,(H,35,42)(H2,43,44,45)(H2,34,36,37,38)/t37-;35-;;33-;30-;27-;26-/m00.0000/s1.
What are the key properties of 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 5001.56 g/mol, XLogP of 25.08, 141 rotatable bonds, 41 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]ethylphosphonic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1-piperidin-1-ylpentane-1,5-dione;(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid;(2S)-2-amino-N-[3-(cyclohexylamino)propyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[[1-[3-(3-cyclohexylpropylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine;methyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methoxyquinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 158264857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).