(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid

C218H363ClN80O27P4 — CID 157198011

IUPAC(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid
SMILESCc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O.Nc1cc(N2CCC(NC(=O)CP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCc3ccccc3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.O=C(CP(=O)(O)O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C37H62N12O8P2.C36H56N12O2.C30H46ClN10O4P.C30H52N12O3.C30H51N11O3.C29H50N12O3.C26H46N11O4P/c38-32(36(51)48(22-24-58(52,53)54)23-25-59(55,56)57)12-13-34(50)47-20-14-29(15-21-47)42-35-31-10-4-5-11-33(31)43-37(44-35)41-26-30-27-49(46-45-30)19-7-17-39-16-6-18-40-28-8-2-1-3-9-28;37-31(32(49)15-13-28-9-3-1-4-10-28)14-16-35(50)47-23-21-46(22-24-47)34-25-33(38)42-36(43-34)41-26-30-27-48(45-44-30)20-8-18-39-17-7-19-40-29-11-5-2-6-12-29;31-22-8-9-26-27(18-22)36-30(37-29(26)35-24-10-16-40(17-11-24)28(42)21-46(43,44)45)34-19-25-20-41(39-38-25)15-5-13-32-12-4-14-33-23-6-2-1-3-7-23;31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23;1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23;30-24(28(43)44)9-10-27(42)40-15-6-14-39(17-18-40)26-19-25(31)35-29(36-26)34-20-23-21-41(38-37-23)16-5-12-32-11-4-13-33-22-7-2-1-3-8-22;27-23-16-24(36-14-8-21(9-15-36)31-25(38)19-42(39,40)41)33-26(32-23)30-17-22-18-37(35-34-22)13-5-11-28-10-4-12-29-20-6-2-1-3-7-20/h4-5,10-11,27-29,32,39-40H,1-3,6-9,12-26,38H2,(H2,52,53,54)(H2,55,56,57)(H2,41,42,43,44);1,3-4,9-10,25,27,29,31,39-40H,2,5-8,11-24,26,37H2,(H3,38,41,42,43);8-9,18,20,23-24,32-33H,1-7,10-17,19,21H2,(H2,43,44,45)(H2,34,35,36,37);17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38);19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37);19,21-22,24,32-33H,1-18,20,30H2,(H,43,44)(H3,31,34,35,36);16,18,20-21,28-29H,1-15,17,19H2,(H,31,38)(H2,39,40,41)(H3,27,30,32,33)/t32-;31-;;22?,25-;26-;24-;/m00.000./s1
InChIKeyAQLXQHMMGPHVIH-DOZRJXRHSA-N
MW4696.18 g/mol
LogP12.25
Rot. Bonds130

About (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid

(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid (PubChem CID 157198011) has the molecular formula C218H363ClN80O27P4 and a molecular weight of 4696.18 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid
PubChem CID157198011
Molecular FormulaC218H363ClN80O27P4
Molecular Weight4696.18 g/mol
Exact Mass4692.81
IUPAC Name(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid
SMILESCc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O.Nc1cc(N2CCC(NC(=O)CP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCc3ccccc3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.O=C(CP(=O)(O)O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C37H62N12O8P2.C36H56N12O2.C30H46ClN10O4P.C30H52N12O3.C30H51N11O3.C29H50N12O3.C26H46N11O4P/c38-32(36(51)48(22-24-58(52,53)54)23-25-59(55,56)57)12-13-34(50)47-20-14-29(15-21-47)42-35-31-10-4-5-11-33(31)43-37(44-35)41-26-30-27-49(46-45-30)19-7-17-39-16-6-18-40-28-8-2-1-3-9-28;37-31(32(49)15-13-28-9-3-1-4-10-28)14-16-35(50)47-23-21-46(22-24-47)34-25-33(38)42-36(43-34)41-26-30-27-48(45-44-30)20-8-18-39-17-7-19-40-29-11-5-2-6-12-29;31-22-8-9-26-27(18-22)36-30(37-29(26)35-24-10-16-40(17-11-24)28(42)21-46(43,44)45)34-19-25-20-41(39-38-25)15-5-13-32-12-4-14-33-23-6-2-1-3-7-23;31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23;1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23;30-24(28(43)44)9-10-27(42)40-15-6-14-39(17-18-40)26-19-25(31)35-29(36-26)34-20-23-21-41(38-37-23)16-5-12-32-11-4-13-33-22-7-2-1-3-8-22;27-23-16-24(36-14-8-21(9-15-36)31-25(38)19-42(39,40)41)33-26(32-23)30-17-22-18-37(35-34-22)13-5-11-28-10-4-12-29-20-6-2-1-3-7-20/h4-5,10-11,27-29,32,39-40H,1-3,6-9,12-26,38H2,(H2,52,53,54)(H2,55,56,57)(H2,41,42,43,44);1,3-4,9-10,25,27,29,31,39-40H,2,5-8,11-24,26,37H2,(H3,38,41,42,43);8-9,18,20,23-24,32-33H,1-7,10-17,19,21H2,(H2,43,44,45)(H2,34,35,36,37);17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38);19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37);19,21-22,24,32-33H,1-18,20,30H2,(H,43,44)(H3,31,34,35,36);16,18,20-21,28-29H,1-15,17,19H2,(H,31,38)(H2,39,40,41)(H3,27,30,32,33)/t32-;31-;;22?,25-;26-;24-;/m00.000./s1
InChIKeyAQLXQHMMGPHVIH-DOZRJXRHSA-N
XLogP12.25
TPSA1470.44 Ų
H-Bond Donors46
H-Bond Acceptors88
Rotatable Bonds130
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004696.18
LogP ≤ 512.25
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1088

Analyze (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid?
The IUPAC name of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid (CID 157198011) is (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid is Cc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O.Nc1cc(N2CCC(NC(=O)CP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.Nc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)CCc3ccccc3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.O=C(CP(=O)(O)O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid?
The InChIKey is AQLXQHMMGPHVIH-DOZRJXRHSA-N. The full InChI is InChI=1S/C37H62N12O8P2.C36H56N12O2.C30H46ClN10O4P.C30H52N12O3.C30H51N11O3.C29H50N12O3.C26H46N11O4P/c38-32(36(51)48(22-24-58(52,53)54)23-25-59(55,56)57)12-13-34(50)47-20-14-29(15-21-47)42-35-31-10-4-5-11-33(31)43-37(44-35)41-26-30-27-49(46-45-30)19-7-17-39-16-6-18-40-28-8-2-1-3-9-28;37-31(32(49)15-13-28-9-3-1-4-10-28)14-16-35(50)47-23-21-46(22-24-47)34-25-33(38)42-36(43-34)41-26-30-27-48(45-44-30)20-8-18-39-17-7-19-40-29-11-5-2-6-12-29;31-22-8-9-26-27(18-22)36-30(37-29(26)35-24-10-16-40(17-11-24)28(42)21-46(43,44)45)34-19-25-20-41(39-38-25)15-5-13-32-12-4-14-33-23-6-2-1-3-7-23;31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23;1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23;30-24(28(43)44)9-10-27(42)40-15-6-14-39(17-18-40)26-19-25(31)35-29(36-26)34-20-23-21-41(38-37-23)16-5-12-32-11-4-13-33-22-7-2-1-3-8-22;27-23-16-24(36-14-8-21(9-15-36)31-25(38)19-42(39,40)41)33-26(32-23)30-17-22-18-37(35-34-22)13-5-11-28-10-4-12-29-20-6-2-1-3-7-20/h4-5,10-11,27-29,32,39-40H,1-3,6-9,12-26,38H2,(H2,52,53,54)(H2,55,56,57)(H2,41,42,43,44);1,3-4,9-10,25,27,29,31,39-40H,2,5-8,11-24,26,37H2,(H3,38,41,42,43);8-9,18,20,23-24,32-33H,1-7,10-17,19,21H2,(H2,43,44,45)(H2,34,35,36,37);17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38);19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37);19,21-22,24,32-33H,1-18,20,30H2,(H,43,44)(H3,31,34,35,36);16,18,20-21,28-29H,1-15,17,19H2,(H,31,38)(H2,39,40,41)(H3,27,30,32,33)/t32-;31-;;22?,25-;26-;24-;/m00.000./s1.
What are the key properties of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid?
(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid has a molecular weight of 4696.18 g/mol, XLogP of 12.25, 130 rotatable bonds, 46 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]-1,4-diazepan-1-yl]-5-oxopentanoic acid;(4S)-4-amino-1-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-7-phenylheptane-1,5-dione;(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid;2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid;[2-[4-[[7-chloro-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 157198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).