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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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

C118H135N29O23S5 — CID 158714257

IUPACtert-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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)C(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(C3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H34N6O6S.C24H28N6O4S.C23H26N6O4S.C22H24N6O5S.C21H23N5O4S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20;1-29-8-5-17(6-9-29)30-14-18-22(28-30)20(31)3-2-10-33-11-12-34-21-13-16(4-7-25-21)24-27-19(15-35-24)23(32)26-18;30-19-2-1-9-32-10-11-33-20-12-15(3-8-25-20)23-27-18(14-34-23)22(31)26-17-13-29(28-21(17)19)16-4-6-24-7-5-16;1-27(2)19(30)12-28-11-15-20(26-28)17(29)4-3-7-32-8-9-33-18-10-14(5-6-23-18)22-25-16(13-34-22)21(31)24-15;1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,8,12-14,16,24H,1-2,4-7,9-11H2,(H,26,31);5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,24,31);5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28)
InChIKeyIJCPAPIWPARLBI-UHFFFAOYSA-N
MW2487.89 g/mol
LogP16.56
Rot. Bonds6

About 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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

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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 (PubChem CID 158714257) has the molecular formula C118H135N29O23S5 and a molecular weight of 2487.89 g/mol. Its IUPAC name is 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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.

Molecular Properties

Compound Nametert-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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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
PubChem CID158714257
Molecular FormulaC118H135N29O23S5
Molecular Weight2487.89 g/mol
Exact Mass2485.89
IUPAC Nametert-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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)C(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(C3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H34N6O6S.C24H28N6O4S.C23H26N6O4S.C22H24N6O5S.C21H23N5O4S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20;1-29-8-5-17(6-9-29)30-14-18-22(28-30)20(31)3-2-10-33-11-12-34-21-13-16(4-7-25-21)24-27-19(15-35-24)23(32)26-18;30-19-2-1-9-32-10-11-33-20-12-15(3-8-25-20)23-27-18(14-34-23)22(31)26-17-13-29(28-21(17)19)16-4-6-24-7-5-16;1-27(2)19(30)12-28-11-15-20(26-28)17(29)4-3-7-32-8-9-33-18-10-14(5-6-23-18)22-25-16(13-34-22)21(31)24-15;1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,8,12-14,16,24H,1-2,4-7,9-11H2,(H,26,31);5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,24,31);5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28)
InChIKeyIJCPAPIWPARLBI-UHFFFAOYSA-N
XLogP16.56
TPSA606.27 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds6
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002487.89
LogP ≤ 516.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Analyze 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 with MolForge

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Related Compounds

US9617282, Example 114
CID 86299000
US9617282, Example 108
CID 118636258
US9617282, Example 159
CID 118641173
US9617282, Example 164
CID 118641185
US9617282, Example 154
CID 118641213
US9617282, Example 157
CID 118636268
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
Tert-butyl 4-[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)ethyl]piperazine-1-carboxylate
CID 146910945
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 147134503
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
CID 147150417
10-Propan-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
CID 147188969
10-[2-(1-Methylpiperidin-4-yl)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
CID 147481983

Frequently Asked Questions

What is the IUPAC name of 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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?
The IUPAC name of 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 (CID 158714257) is 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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.
What is the SMILES notation for 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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?
The canonical SMILES for 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 is CC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)C(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN1CCC(n2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(C3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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?
The InChIKey is IJCPAPIWPARLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S.C24H28N6O4S.C23H26N6O4S.C22H24N6O5S.C21H23N5O4S/c1-28(2,3)40-27(37)33-10-7-19(8-11-33)34-16-20-24(32-34)22(35)5-4-12-38-13-14-39-23-15-18(6-9-29-23)26-31-21(17-41-26)25(36)30-20;1-29-8-5-17(6-9-29)30-14-18-22(28-30)20(31)3-2-10-33-11-12-34-21-13-16(4-7-25-21)24-27-19(15-35-24)23(32)26-18;30-19-2-1-9-32-10-11-33-20-12-15(3-8-25-20)23-27-18(14-34-23)22(31)26-17-13-29(28-21(17)19)16-4-6-24-7-5-16;1-27(2)19(30)12-28-11-15-20(26-28)17(29)4-3-7-32-8-9-33-18-10-14(5-6-23-18)22-25-16(13-34-22)21(31)24-15;1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h6,9,15-17,19H,4-5,7-8,10-14H2,1-3H3,(H,30,36);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,8,12-14,16,24H,1-2,4-7,9-11H2,(H,26,31);5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,24,31);5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28).
What are the key properties of 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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?
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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 has a molecular weight of 2487.89 g/mol, XLogP of 16.56, 6 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 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)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,N-dimethylacetamide;10-(1-methylpiperidin-4-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;10-piperidin-4-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;10-propan-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 is sourced from PubChem (CID 158714257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).