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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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

C128H153N31O25S5 — CID 157206636

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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
SMILESCC(C)(C)OC(=O)N1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CNC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C29H37N7O6S.C29H36N6O6S.C25H30N6O4S.C24H28N6O4S.C21H22N6O5S/c1-29(2,3)42-28(39)35-10-5-19(6-11-35)7-12-36-24-21(17-32-36)33-25(37)22-18-43-27(34-22)20-4-8-30-23(16-20)41-15-14-40-13-9-31-26(24)38;1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21;1-30-8-5-17(6-9-30)14-31-15-19-23(29-31)21(32)3-2-10-34-11-12-35-22-13-18(4-7-26-22)25-28-20(16-36-25)24(33)27-19;31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16;1-22-17(29)11-27-10-14-19(26-27)16(28)3-2-6-31-7-8-32-18-9-13(4-5-23-18)21-25-15(12-33-21)20(30)24-14/h4,8,16-19H,5-7,9-15H2,1-3H3,(H,31,38)(H,33,37);6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37);4,7,13,15-17H,2-3,5-6,8-12,14H2,1H3,(H,27,33);5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32);4-5,9-10,12H,2-3,6-8,11H2,1H3,(H,22,29)(H,24,30)
InChIKeyARKWAIPNSXXVOT-UHFFFAOYSA-N
MW2686.16 g/mol
LogP16.67
Rot. Bonds11

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 (PubChem CID 157206636) has the molecular formula C128H153N31O25S5 and a molecular weight of 2686.16 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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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.

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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
PubChem CID157206636
Molecular FormulaC128H153N31O25S5
Molecular Weight2686.16 g/mol
Exact Mass2684.03
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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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
SMILESCC(C)(C)OC(=O)N1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CNC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C29H37N7O6S.C29H36N6O6S.C25H30N6O4S.C24H28N6O4S.C21H22N6O5S/c1-29(2,3)42-28(39)35-10-5-19(6-11-35)7-12-36-24-21(17-32-36)33-25(37)22-18-43-27(34-22)20-4-8-30-23(16-20)41-15-14-40-13-9-31-26(24)38;1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21;1-30-8-5-17(6-9-30)14-31-15-19-23(29-31)21(32)3-2-10-34-11-12-35-22-13-18(4-7-26-22)25-28-20(16-36-25)24(33)27-19;31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16;1-22-17(29)11-27-10-14-19(26-27)16(28)3-2-6-31-7-8-32-18-9-13(4-5-23-18)21-25-15(12-33-21)20(30)24-14/h4,8,16-19H,5-7,9-15H2,1-3H3,(H,31,38)(H,33,37);6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37);4,7,13,15-17H,2-3,5-6,8-12,14H2,1H3,(H,27,33);5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32);4-5,9-10,12H,2-3,6-8,11H2,1H3,(H,22,29)(H,24,30)
InChIKeyARKWAIPNSXXVOT-UHFFFAOYSA-N
XLogP16.67
TPSA656.63 Ų
H-Bond Donors8
H-Bond Acceptors52
Rotatable Bonds11
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002686.16
LogP ≤ 516.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1052

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 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 153
CID 118641122
US9617282, Example 159
CID 118641173
US9617282, Example 164
CID 118641185
US9617282, Example 167
CID 118641198
US9617282, Example 154
CID 118641213
US9617282, Example 158
CID 118641269
US9617282, Example 109
CID 118636259
US9617282, Example 156
CID 118636267

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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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?
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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 (CID 157206636) 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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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.
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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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?
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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 is CC(C)(C)OC(=O)N1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(Cn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CNC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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?
The InChIKey is ARKWAIPNSXXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O6S.C29H36N6O6S.C25H30N6O4S.C24H28N6O4S.C21H22N6O5S/c1-29(2,3)42-28(39)35-10-5-19(6-11-35)7-12-36-24-21(17-32-36)33-25(37)22-18-43-27(34-22)20-4-8-30-23(16-20)41-15-14-40-13-9-31-26(24)38;1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21;1-30-8-5-17(6-9-30)14-31-15-19-23(29-31)21(32)3-2-10-34-11-12-35-22-13-18(4-7-26-22)25-28-20(16-36-25)24(33)27-19;31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16;1-22-17(29)11-27-10-14-19(26-27)16(28)3-2-6-31-7-8-32-18-9-13(4-5-23-18)21-25-15(12-33-21)20(30)24-14/h4,8,16-19H,5-7,9-15H2,1-3H3,(H,31,38)(H,33,37);6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37);4,7,13,15-17H,2-3,5-6,8-12,14H2,1H3,(H,27,33);5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32);4-5,9-10,12H,2-3,6-8,11H2,1H3,(H,22,29)(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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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?
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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 has a molecular weight of 2686.16 g/mol, XLogP of 16.67, 11 rotatable bonds, 8 hydrogen bond donors, and 52 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]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-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-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-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-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-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-(piperidin-4-ylmethyl)-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 is sourced from PubChem (CID 157206636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).