(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

C236H352ClN75O13 — CID 158927040

IUPAC(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)OCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(Cl)cc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1cnc[nH]1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C41H58N14O2.C41H59N11O3.C40H57ClN12O2.C40H64N12O2.C37H56N14O2.C37H58N12O2/c42-33(40(57)45-27-37-48-35-14-6-7-15-36(35)49-37)16-17-38(56)54-24-18-30(19-25-54)47-39-32-12-4-5-13-34(32)50-41(51-39)46-26-31-28-55(53-52-31)23-9-21-43-20-8-22-44-29-10-2-1-3-11-29;42-36(40(54)55-30-31-11-3-1-4-12-31)17-18-38(53)51-27-20-33(21-28-51)46-39-35-15-7-8-16-37(35)47-41(48-39)45-25-19-34-29-52(50-49-34)26-10-23-43-22-9-24-44-32-13-5-2-6-14-32;41-30-14-12-29(13-15-30)26-45-39(55)35(42)16-17-37(54)52-24-18-32(19-25-52)47-38-34-10-4-5-11-36(34)48-40(49-38)46-27-33-28-53(51-50-33)23-7-21-43-20-6-22-44-31-8-2-1-3-9-31;41-35(39(54)44-27-30-11-3-1-4-12-30)17-18-37(53)51-25-19-32(20-26-51)46-38-34-15-7-8-16-36(34)47-40(48-38)45-28-33-29-52(50-49-33)24-10-22-42-21-9-23-43-31-13-5-2-6-14-31;38-32(36(53)42-23-29-22-40-26-44-29)12-13-34(52)50-20-14-28(15-21-50)45-35-31-10-4-5-11-33(31)46-37(47-35)43-24-30-25-51(49-48-30)19-7-17-39-16-6-18-41-27-8-2-1-3-9-27;38-32(36(51)41-24-27-12-13-27)14-15-34(50)48-22-16-29(17-23-48)43-35-31-10-4-5-11-33(31)44-37(45-35)42-25-30-26-49(47-46-30)21-7-19-39-18-6-20-40-28-8-2-1-3-9-28/h4-7,12-15,28-30,33,43-44H,1-3,8-11,16-27,42H2,(H,45,57)(H,48,49)(H2,46,47,50,51);1,3-4,7-8,11-12,15-16,29,32-33,36,43-44H,2,5-6,9-10,13-14,17-28,30,42H2,(H2,45,46,47,48);4-5,10-15,28,31-32,35,43-44H,1-3,6-9,16-27,42H2,(H,45,55)(H2,46,47,48,49);7-8,15-16,29-32,35,42-43H,1-6,9-14,17-28,41H2,(H,44,54)(H2,45,46,47,48);4-5,10-11,22,25-28,32,39,41H,1-3,6-9,12-21,23-24,38H2,(H,40,44)(H,42,53)(H2,43,45,46,47);4-5,10-11,26-29,32,39-40H,1-3,6-9,12-25,38H2,(H,41,51)(H2,42,43,44,45)/t33-;36-;2*35-;2*32-/m000000/s1
InChIKeyJIOPTOGQRDXQBA-QWUIZHFUSA-N
MW4483.38 g/mol
LogP23.03
Rot. Bonds121

About (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (PubChem CID 158927040) has the molecular formula C236H352ClN75O13 and a molecular weight of 4483.38 g/mol. Its IUPAC name is (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
PubChem CID158927040
Molecular FormulaC236H352ClN75O13
Molecular Weight4483.38 g/mol
Exact Mass4479.89
IUPAC Name(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)OCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(Cl)cc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1cnc[nH]1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C41H58N14O2.C41H59N11O3.C40H57ClN12O2.C40H64N12O2.C37H56N14O2.C37H58N12O2/c42-33(40(57)45-27-37-48-35-14-6-7-15-36(35)49-37)16-17-38(56)54-24-18-30(19-25-54)47-39-32-12-4-5-13-34(32)50-41(51-39)46-26-31-28-55(53-52-31)23-9-21-43-20-8-22-44-29-10-2-1-3-11-29;42-36(40(54)55-30-31-11-3-1-4-12-31)17-18-38(53)51-27-20-33(21-28-51)46-39-35-15-7-8-16-37(35)47-41(48-39)45-25-19-34-29-52(50-49-34)26-10-23-43-22-9-24-44-32-13-5-2-6-14-32;41-30-14-12-29(13-15-30)26-45-39(55)35(42)16-17-37(54)52-24-18-32(19-25-52)47-38-34-10-4-5-11-36(34)48-40(49-38)46-27-33-28-53(51-50-33)23-7-21-43-20-6-22-44-31-8-2-1-3-9-31;41-35(39(54)44-27-30-11-3-1-4-12-30)17-18-37(53)51-25-19-32(20-26-51)46-38-34-15-7-8-16-36(34)47-40(48-38)45-28-33-29-52(50-49-33)24-10-22-42-21-9-23-43-31-13-5-2-6-14-31;38-32(36(53)42-23-29-22-40-26-44-29)12-13-34(52)50-20-14-28(15-21-50)45-35-31-10-4-5-11-33(31)46-37(47-35)43-24-30-25-51(49-48-30)19-7-17-39-16-6-18-41-27-8-2-1-3-9-27;38-32(36(51)41-24-27-12-13-27)14-15-34(50)48-22-16-29(17-23-48)43-35-31-10-4-5-11-33(31)44-37(45-35)42-25-30-26-49(47-46-30)21-7-19-39-18-6-20-40-28-8-2-1-3-9-28/h4-7,12-15,28-30,33,43-44H,1-3,8-11,16-27,42H2,(H,45,57)(H,48,49)(H2,46,47,50,51);1,3-4,7-8,11-12,15-16,29,32-33,36,43-44H,2,5-6,9-10,13-14,17-28,30,42H2,(H2,45,46,47,48);4-5,10-15,28,31-32,35,43-44H,1-3,6-9,16-27,42H2,(H,45,55)(H2,46,47,48,49);7-8,15-16,29-32,35,42-43H,1-6,9-14,17-28,41H2,(H,44,54)(H2,45,46,47,48);4-5,10-11,22,25-28,32,39,41H,1-3,6-9,12-21,23-24,38H2,(H,40,44)(H,42,53)(H2,43,45,46,47);4-5,10-11,26-29,32,39-40H,1-3,6-9,12-25,38H2,(H,41,51)(H2,42,43,44,45)/t33-;36-;2*35-;2*32-/m000000/s1
InChIKeyJIOPTOGQRDXQBA-QWUIZHFUSA-N
XLogP23.03
TPSA1134.80 Ų
H-Bond Donors37
H-Bond Acceptors75
Rotatable Bonds121
Heavy Atoms325
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004483.38
LogP ≤ 523.03
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1075

Analyze (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (CID 158927040) is (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is N[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)OCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCC1CCCCC1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(Cl)cc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1cnc[nH]1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is JIOPTOGQRDXQBA-QWUIZHFUSA-N. The full InChI is InChI=1S/C41H58N14O2.C41H59N11O3.C40H57ClN12O2.C40H64N12O2.C37H56N14O2.C37H58N12O2/c42-33(40(57)45-27-37-48-35-14-6-7-15-36(35)49-37)16-17-38(56)54-24-18-30(19-25-54)47-39-32-12-4-5-13-34(32)50-41(51-39)46-26-31-28-55(53-52-31)23-9-21-43-20-8-22-44-29-10-2-1-3-11-29;42-36(40(54)55-30-31-11-3-1-4-12-31)17-18-38(53)51-27-20-33(21-28-51)46-39-35-15-7-8-16-37(35)47-41(48-39)45-25-19-34-29-52(50-49-34)26-10-23-43-22-9-24-44-32-13-5-2-6-14-32;41-30-14-12-29(13-15-30)26-45-39(55)35(42)16-17-37(54)52-24-18-32(19-25-52)47-38-34-10-4-5-11-36(34)48-40(49-38)46-27-33-28-53(51-50-33)23-7-21-43-20-6-22-44-31-8-2-1-3-9-31;41-35(39(54)44-27-30-11-3-1-4-12-30)17-18-37(53)51-25-19-32(20-26-51)46-38-34-15-7-8-16-36(34)47-40(48-38)45-28-33-29-52(50-49-33)24-10-22-42-21-9-23-43-31-13-5-2-6-14-31;38-32(36(53)42-23-29-22-40-26-44-29)12-13-34(52)50-20-14-28(15-21-50)45-35-31-10-4-5-11-33(31)46-37(47-35)43-24-30-25-51(49-48-30)19-7-17-39-16-6-18-41-27-8-2-1-3-9-27;38-32(36(51)41-24-27-12-13-27)14-15-34(50)48-22-16-29(17-23-48)43-35-31-10-4-5-11-33(31)44-37(45-35)42-25-30-26-49(47-46-30)21-7-19-39-18-6-20-40-28-8-2-1-3-9-28/h4-7,12-15,28-30,33,43-44H,1-3,8-11,16-27,42H2,(H,45,57)(H,48,49)(H2,46,47,50,51);1,3-4,7-8,11-12,15-16,29,32-33,36,43-44H,2,5-6,9-10,13-14,17-28,30,42H2,(H2,45,46,47,48);4-5,10-15,28,31-32,35,43-44H,1-3,6-9,16-27,42H2,(H,45,55)(H2,46,47,48,49);7-8,15-16,29-32,35,42-43H,1-6,9-14,17-28,41H2,(H,44,54)(H2,45,46,47,48);4-5,10-11,22,25-28,32,39,41H,1-3,6-9,12-21,23-24,38H2,(H,40,44)(H,42,53)(H2,43,45,46,47);4-5,10-11,26-29,32,39-40H,1-3,6-9,12-25,38H2,(H,41,51)(H2,42,43,44,45)/t33-;36-;2*35-;2*32-/m000000/s1.
What are the key properties of (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
(2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 4483.38 g/mol, XLogP of 23.03, 121 rotatable bonds, 37 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1H-benzimidazol-2-ylmethyl)-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-N-[(4-chlorophenyl)methyl]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclohexylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(cyclopropylmethyl)-5-oxopentanamide;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-N-(1H-imidazol-5-ylmethyl)-5-oxopentanamide;benzyl (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 158927040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).