tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

C120H143N33O24S5 — CID 159271125

IUPACtert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESCC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN(C)CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCCCO3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H36N8O6S.C24H28N6O5S.C23H28N8O4S.C23H25N5O5S.C22H26N6O4S/c1-28(2,3)42-27(39)35-10-7-34(8-11-35)9-12-36-23-20(17-31-36)32-24(37)21-18-43-26(33-21)19-4-5-29-22(16-19)41-15-14-40-13-6-30-25(23)38;31-20-2-1-9-33-12-13-35-21-14-17(3-4-25-21)24-27-19(16-36-24)23(32)26-18-15-30(28-22(18)20)6-5-29-7-10-34-11-8-29;32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30;29-18-4-3-8-31-10-11-32-19-12-15(6-7-24-19)23-26-17(14-34-23)22(30)25-16-13-28(27-21(16)18)20-5-1-2-9-33-20;1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h4-5,16-18H,6-15H2,1-3H3,(H,30,38)(H,32,37);3-4,14-16H,1-2,5-13H2,(H,26,32);1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32);6-7,12-14,20H,1-5,8-11H2,(H,25,30);5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30)
InChIKeyKXSPTSNRZTXEFV-UHFFFAOYSA-N
MW2592.01 g/mol
LogP11.71
Rot. Bonds13

About tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (PubChem CID 159271125) has the molecular formula C120H143N33O24S5 and a molecular weight of 2592.01 g/mol. Its IUPAC name is tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Nametert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
PubChem CID159271125
Molecular FormulaC120H143N33O24S5
Molecular Weight2592.01 g/mol
Exact Mass2589.96
IUPAC Nametert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESCC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN(C)CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCCCO3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H36N8O6S.C24H28N6O5S.C23H28N8O4S.C23H25N5O5S.C22H26N6O4S/c1-28(2,3)42-27(39)35-10-7-34(8-11-35)9-12-36-23-20(17-31-36)32-24(37)21-18-43-26(33-21)19-4-5-29-22(16-19)41-15-14-40-13-6-30-25(23)38;31-20-2-1-9-33-12-13-35-21-14-17(3-4-25-21)24-27-19(16-36-24)23(32)26-18-15-30(28-22(18)20)6-5-29-7-10-34-11-8-29;32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30;29-18-4-3-8-31-10-11-32-19-12-15(6-7-24-19)23-26-17(14-34-23)22(30)25-16-13-28(27-21(16)18)20-5-1-2-9-33-20;1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h4-5,16-18H,6-15H2,1-3H3,(H,30,38)(H,32,37);3-4,14-16H,1-2,5-13H2,(H,26,32);1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32);6-7,12-14,20H,1-5,8-11H2,(H,25,30);5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30)
InChIKeyKXSPTSNRZTXEFV-UHFFFAOYSA-N
XLogP11.71
TPSA638.20 Ų
H-Bond Donors8
H-Bond Acceptors54
Rotatable Bonds13
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.01
LogP ≤ 511.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1054

Analyze tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione with MolForge

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Related Compounds

US9617282, Example 115
CID 86298932
US9617282, Example 113
CID 86298936
US9617282, Example 114
CID 86299000
US9617282, Example 108
CID 118636258
US9617282, Example 159
CID 118641173
US9617282, Example 164
CID 118641185
US9617282, Example 167
CID 118641198
US9617282, Example 154
CID 118641213
US9617282, Example 109
CID 118636259
US9617282, Example 157
CID 118636268
11-[2-(4-Methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
CID 86299205
Tert-butyl 4-[2-(6,13-dioxo-20-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate
CID 134526284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The IUPAC name of tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (CID 159271125) is tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione.
What is the SMILES notation for tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The canonical SMILES for tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione is CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN(C)CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCCCO3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
The InChIKey is KXSPTSNRZTXEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O6S.C24H28N6O5S.C23H28N8O4S.C23H25N5O5S.C22H26N6O4S/c1-28(2,3)42-27(39)35-10-7-34(8-11-35)9-12-36-23-20(17-31-36)32-24(37)21-18-43-26(33-21)19-4-5-29-22(16-19)41-15-14-40-13-6-30-25(23)38;31-20-2-1-9-33-12-13-35-21-14-17(3-4-25-21)24-27-19(16-36-24)23(32)26-18-15-30(28-22(18)20)6-5-29-7-10-34-11-8-29;32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30;29-18-4-3-8-31-10-11-32-19-12-15(6-7-24-19)23-26-17(14-34-23)22(30)25-16-13-28(27-21(16)18)20-5-1-2-9-33-20;1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h4-5,16-18H,6-15H2,1-3H3,(H,30,38)(H,32,37);3-4,14-16H,1-2,5-13H2,(H,26,32);1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32);6-7,12-14,20H,1-5,8-11H2,(H,25,30);5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30).
What are the key properties of tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione?
tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione has a molecular weight of 2592.01 g/mol, XLogP of 11.71, 13 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperazine-1-carboxylate;10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-2-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(2-piperazin-1-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione is sourced from PubChem (CID 159271125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).