tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate

C29H38N8O5S — CID 149392631

IUPACtert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc3c(n2)C(=O)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-12-9-35(10-13-36)11-14-37-18-21-25(34-37)23(38)5-4-15-41-16-8-31-24-17-20(6-7-30-24)27-33-22(19-43-27)26(39)32-21/h6-7,17-19H,4-5,8-16H2,1-3H3,(H,30,31)(H,32,39)
InChIKeyYNVIOSNNQYGMRV-UHFFFAOYSA-N
MW610.74 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate (PubChem CID 149392631) has the molecular formula C29H38N8O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
PubChem CID149392631
Molecular FormulaC29H38N8O5S
Molecular Weight610.74 g/mol
Exact Mass610.27
IUPAC Nametert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc3c(n2)C(=O)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-12-9-35(10-13-36)11-14-37-18-21-25(34-37)23(38)5-4-15-41-16-8-31-24-17-20(6-7-30-24)27-33-22(19-43-27)26(39)32-21/h6-7,17-19H,4-5,8-16H2,1-3H3,(H,30,31)(H,32,39)
InChIKeyYNVIOSNNQYGMRV-UHFFFAOYSA-N
XLogP3.61
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

US9617282, Example 47
CID 118641177
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
US9617282, Example 117
CID 86299002
US9617282, Example 118
CID 86299003
US9617282, Example 119
CID 86299004
US9617282, Example 131
CID 86299140
US9617282, Example 132
CID 86299141
US9617282, Example 133
CID 86299142
US9617282, Example 142
CID 86299206
US9617282, Example 143
CID 86299207
US9617282, Example 144
CID 86299208
US9617282, Example 145
CID 86299209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[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 149392631) is tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cc3c(n2)C(=O)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is YNVIOSNNQYGMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-12-9-35(10-13-36)11-14-37-18-21-25(34-37)23(38)5-4-15-41-16-8-31-24-17-20(6-7-30-24)27-33-22(19-43-27)26(39)32-21/h6-7,17-19H,4-5,8-16H2,1-3H3,(H,30,31)(H,32,39).
What are the key properties of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 610.74 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 149392631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).