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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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

C127H154N30O23S5 — CID 158465704

IUPACtert-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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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
SMILESCC(C)(C)OC(=O)N1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(CCC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCCO)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C30H38N6O6S.C26H32N6O4S.C25H31N7O4S.C25H30N6O4S.C21H23N5O5S/c1-30(2,3)42-29(39)35-11-7-20(8-12-35)9-13-36-18-22-26(34-36)24(37)5-4-14-40-15-16-41-25-17-21(6-10-31-25)28-33-23(19-43-28)27(38)32-22;1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20;1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34;32-21-2-1-11-34-12-13-35-22-14-18(5-9-27-22)25-29-20(16-36-25)24(33)28-19-15-31(30-23(19)21)10-6-17-3-7-26-8-4-17;27-7-2-6-26-12-15-19(25-26)17(28)3-1-8-30-9-10-31-18-11-14(4-5-22-18)21-24-16(13-32-21)20(29)23-15/h6,10,17-20H,4-5,7-9,11-16H2,1-3H3,(H,32,38);4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34);2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33);5,9,14-17,26H,1-4,6-8,10-13H2,(H,28,33);4-5,11-13,27H,1-3,6-10H2,(H,23,29)
InChIKeyHFSLNYYPCUEXOV-UHFFFAOYSA-N
MW2629.15 g/mol
LogP17.17
Rot. Bonds15

About 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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

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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 (PubChem CID 158465704) has the molecular formula C127H154N30O23S5 and a molecular weight of 2629.15 g/mol. Its IUPAC name is 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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.

Molecular Properties

Compound Nametert-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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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
PubChem CID158465704
Molecular FormulaC127H154N30O23S5
Molecular Weight2629.15 g/mol
Exact Mass2627.04
IUPAC Nametert-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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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
SMILESCC(C)(C)OC(=O)N1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(CCC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCCO)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C30H38N6O6S.C26H32N6O4S.C25H31N7O4S.C25H30N6O4S.C21H23N5O5S/c1-30(2,3)42-29(39)35-11-7-20(8-12-35)9-13-36-18-22-26(34-36)24(37)5-4-14-40-15-16-41-25-17-21(6-10-31-25)28-33-23(19-43-28)27(38)32-22;1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20;1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34;32-21-2-1-11-34-12-13-35-22-14-18(5-9-27-22)25-29-20(16-36-25)24(33)28-19-15-31(30-23(19)21)10-6-17-3-7-26-8-4-17;27-7-2-6-26-12-15-19(25-26)17(28)3-1-8-30-9-10-31-18-11-14(4-5-22-18)21-24-16(13-32-21)20(29)23-15/h6,10,17-20H,4-5,7-9,11-16H2,1-3H3,(H,32,38);4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34);2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33);5,9,14-17,26H,1-4,6-8,10-13H2,(H,28,33);4-5,11-13,27H,1-3,6-10H2,(H,23,29)
InChIKeyHFSLNYYPCUEXOV-UHFFFAOYSA-N
XLogP17.17
TPSA621.46 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds15
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002629.15
LogP ≤ 517.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Analyze 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 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-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-[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
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
CID 147608929
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
CID 149226104
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
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
CID 157206638

Frequently Asked Questions

What is the IUPAC name of 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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?
The IUPAC name of 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 (CID 158465704) is 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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.
What is the SMILES notation for 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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?
The canonical SMILES for 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 is CC(C)(C)OC(=O)N1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.CN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.O=C1Nc2cn(CCC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(CCCO)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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?
The InChIKey is HFSLNYYPCUEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S.C26H32N6O4S.C25H31N7O4S.C25H30N6O4S.C21H23N5O5S/c1-30(2,3)42-29(39)35-11-7-20(8-12-35)9-13-36-18-22-26(34-36)24(37)5-4-14-40-15-16-41-25-17-21(6-10-31-25)28-33-23(19-43-28)27(38)32-22;1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20;1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34;32-21-2-1-11-34-12-13-35-22-14-18(5-9-27-22)25-29-20(16-36-25)24(33)28-19-15-31(30-23(19)21)10-6-17-3-7-26-8-4-17;27-7-2-6-26-12-15-19(25-26)17(28)3-1-8-30-9-10-31-18-11-14(4-5-22-18)21-24-16(13-32-21)20(29)23-15/h6,10,17-20H,4-5,7-9,11-16H2,1-3H3,(H,32,38);4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34);2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33);5,9,14-17,26H,1-4,6-8,10-13H2,(H,28,33);4-5,11-13,27H,1-3,6-10H2,(H,23,29).
What are the key properties of 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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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?
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]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 has a molecular weight of 2629.15 g/mol, XLogP of 17.17, 15 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperidine-1-carboxylate;10-(3-hydroxypropyl)-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-(1-methylpiperidin-4-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;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;10-(2-piperidin-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 is sourced from PubChem (CID 158465704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).