tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate

C155H195Cl6N49O24 — CID 162203834

IUPACtert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.COC(=O)COc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.Cc1[nH]c2ccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)cc2c1C(C)C
InChIInChI=1S/C29H39ClN8O5.C27H35ClN8O4.C26H33ClN8O4.C25H30ClN9O2.C24H29ClN8O5.C24H29ClN8O4/c1-27(2,3)43-25(41)28(4,5)42-18-9-6-17(7-10-18)8-11-19(39)38-14-12-29(13-15-38)16-33-26(37-29)36-24(40)20-22(31)35-23(32)21(30)34-20;1-2-15-40-20(38)10-8-18-5-3-17(4-6-18)7-9-19(37)36-13-11-27(12-14-36)16-31-26(35-27)34-25(39)21-23(29)33-24(30)22(28)32-21;1-2-39-19(37)10-8-17-5-3-16(4-6-17)7-9-18(36)35-13-11-26(12-14-35)15-30-25(34-26)33-24(38)20-22(28)32-23(29)21(27)31-20;1-12(2)17-13(3)30-16-5-4-14(10-15(16)17)23(37)35-8-6-25(7-9-35)11-29-24(34-25)33-22(36)18-20(27)32-21(28)19(26)31-18;1-37-17(35)12-38-15-5-2-14(3-6-15)4-7-16(34)33-10-8-24(9-11-33)13-28-23(32-24)31-22(36)18-20(26)30-21(27)19(25)29-18;1-23(2,3)37-21(36)14-6-4-13(5-7-14)20(35)33-10-8-24(9-11-33)12-28-22(32-24)31-19(34)15-17(26)30-18(27)16(25)29-15/h6-7,9-10H,8,11-16H2,1-5H3,(H4,31,32,35)(H2,33,36,37,40);3-6H,2,7-16H2,1H3,(H4,29,30,33)(H2,31,34,35,39);3-6H,2,7-15H2,1H3,(H4,28,29,32)(H2,30,33,34,38);4-5,10,12,30H,6-9,11H2,1-3H3,(H4,27,28,32)(H2,29,33,34,36);2-3,5-6H,4,7-13H2,1H3,(H4,26,27,30)(H2,28,31,32,36);4-7H,8-12H2,1-3H3,(H4,26,27,30)(H2,28,31,32,34)
InChIKeyZRXXJWXOTWQDKN-UHFFFAOYSA-N
MW3341.30 g/mol
LogP10.53
Rot. Bonds37

About tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate

tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate (PubChem CID 162203834) has the molecular formula C155H195Cl6N49O24 and a molecular weight of 3341.30 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate
PubChem CID162203834
Molecular FormulaC155H195Cl6N49O24
Molecular Weight3341.30 g/mol
Exact Mass3336.37
IUPAC Nametert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.COC(=O)COc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.Cc1[nH]c2ccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)cc2c1C(C)C
InChIInChI=1S/C29H39ClN8O5.C27H35ClN8O4.C26H33ClN8O4.C25H30ClN9O2.C24H29ClN8O5.C24H29ClN8O4/c1-27(2,3)43-25(41)28(4,5)42-18-9-6-17(7-10-18)8-11-19(39)38-14-12-29(13-15-38)16-33-26(37-29)36-24(40)20-22(31)35-23(32)21(30)34-20;1-2-15-40-20(38)10-8-18-5-3-17(4-6-18)7-9-19(37)36-13-11-27(12-14-36)16-31-26(35-27)34-25(39)21-23(29)33-24(30)22(28)32-21;1-2-39-19(37)10-8-17-5-3-16(4-6-17)7-9-18(36)35-13-11-26(12-14-35)15-30-25(34-26)33-24(38)20-22(28)32-23(29)21(27)31-20;1-12(2)17-13(3)30-16-5-4-14(10-15(16)17)23(37)35-8-6-25(7-9-35)11-29-24(34-25)33-22(36)18-20(27)32-21(28)19(26)31-18;1-37-17(35)12-38-15-5-2-14(3-6-15)4-7-16(34)33-10-8-24(9-11-33)13-28-23(32-24)31-22(36)18-20(26)30-21(27)19(25)29-18;1-23(2,3)37-21(36)14-6-4-13(5-7-14)20(35)33-10-8-24(9-11-33)12-28-22(32-24)31-19(34)15-17(26)30-18(27)16(25)29-15/h6-7,9-10H,8,11-16H2,1-5H3,(H4,31,32,35)(H2,33,36,37,40);3-6H,2,7-16H2,1H3,(H4,29,30,33)(H2,31,34,35,39);3-6H,2,7-15H2,1H3,(H4,28,29,32)(H2,30,33,34,38);4-5,10,12,30H,6-9,11H2,1-3H3,(H4,27,28,32)(H2,29,33,34,36);2-3,5-6H,4,7-13H2,1H3,(H4,26,27,30)(H2,28,31,32,36);4-7H,8-12H2,1-3H3,(H4,26,27,30)(H2,28,31,32,34)
InChIKeyZRXXJWXOTWQDKN-UHFFFAOYSA-N
XLogP10.53
TPSA1075.47 Ų
H-Bond Donors25
H-Bond Acceptors60
Rotatable Bonds37
Heavy Atoms234
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003341.30
LogP ≤ 510.53
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate?
The IUPAC name of tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate (CID 162203834) is tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.CCOC(=O)CCc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.COC(=O)COc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.Cc1[nH]c2ccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)cc2c1C(C)C.
What is the InChIKey of tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate?
The InChIKey is ZRXXJWXOTWQDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O5.C27H35ClN8O4.C26H33ClN8O4.C25H30ClN9O2.C24H29ClN8O5.C24H29ClN8O4/c1-27(2,3)43-25(41)28(4,5)42-18-9-6-17(7-10-18)8-11-19(39)38-14-12-29(13-15-38)16-33-26(37-29)36-24(40)20-22(31)35-23(32)21(30)34-20;1-2-15-40-20(38)10-8-18-5-3-17(4-6-18)7-9-19(37)36-13-11-27(12-14-36)16-31-26(35-27)34-25(39)21-23(29)33-24(30)22(28)32-21;1-2-39-19(37)10-8-17-5-3-16(4-6-17)7-9-18(36)35-13-11-26(12-14-35)15-30-25(34-26)33-24(38)20-22(28)32-23(29)21(27)31-20;1-12(2)17-13(3)30-16-5-4-14(10-15(16)17)23(37)35-8-6-25(7-9-35)11-29-24(34-25)33-22(36)18-20(27)32-21(28)19(26)31-18;1-37-17(35)12-38-15-5-2-14(3-6-15)4-7-16(34)33-10-8-24(9-11-33)13-28-23(32-24)31-22(36)18-20(26)30-21(27)19(25)29-18;1-23(2,3)37-21(36)14-6-4-13(5-7-14)20(35)33-10-8-24(9-11-33)12-28-22(32-24)31-19(34)15-17(26)30-18(27)16(25)29-15/h6-7,9-10H,8,11-16H2,1-5H3,(H4,31,32,35)(H2,33,36,37,40);3-6H,2,7-16H2,1H3,(H4,29,30,33)(H2,31,34,35,39);3-6H,2,7-15H2,1H3,(H4,28,29,32)(H2,30,33,34,38);4-5,10,12,30H,6-9,11H2,1-3H3,(H4,27,28,32)(H2,29,33,34,36);2-3,5-6H,4,7-13H2,1H3,(H4,26,27,30)(H2,28,31,32,36);4-7H,8-12H2,1-3H3,(H4,26,27,30)(H2,28,31,32,34).
What are the key properties of tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate?
tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate has a molecular weight of 3341.30 g/mol, XLogP of 10.53, 37 rotatable bonds, 25 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate;tert-butyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]-2-methylpropanoate;3,5-diamino-6-chloro-N-[8-(2-methyl-3-propan-2-yl-1H-indole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate;methyl 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenoxy]acetate;propyl 3-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-3-oxopropyl]phenyl]propanoate is sourced from PubChem (CID 162203834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).