tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate

C28H37N9O5S — CID 86299208

IUPACtert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H37N9O5S/c1-28(2,3)42-27(40)36-11-8-35(9-12-36)10-13-37-17-20-23(34-37)25(39)31-7-15-41-14-6-30-22-16-19(4-5-29-22)26-33-21(18-43-26)24(38)32-20/h4-5,16-18H,6-15H2,1-3H3,(H,29,30)(H,31,39)(H,32,38)
InChIKeyQTPOUGYPZFNLIC-UHFFFAOYSA-N
MW611.73 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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 86299208) has the molecular formula C28H37N9O5S and a molecular weight of 611.73 g/mol. Its IUPAC name is tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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 CID86299208
Molecular FormulaC28H37N9O5S
Molecular Weight611.73 g/mol
Exact Mass611.26
IUPAC Nametert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H37N9O5S/c1-28(2,3)42-27(40)36-11-8-35(9-12-36)10-13-37-17-20-23(34-37)25(39)31-7-15-41-14-6-30-22-16-19(4-5-29-22)26-33-21(18-43-26)24(38)32-20/h4-5,16-18H,6-15H2,1-3H3,(H,29,30)(H,31,39)(H,32,38)
InChIKeyQTPOUGYPZFNLIC-UHFFFAOYSA-N
XLogP2.38
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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 86299208) is tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 QTPOUGYPZFNLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O5S/c1-28(2,3)42-27(40)36-11-8-35(9-12-36)10-13-37-17-20-23(34-37)25(39)31-7-15-41-14-6-30-22-16-19(4-5-29-22)26-33-21(18-43-26)24(38)32-20/h4-5,16-18H,6-15H2,1-3H3,(H,29,30)(H,31,39)(H,32,38).
What are the key properties of tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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 611.73 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 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-7,10,11,14,20,22,26-heptazatetracyclo[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 86299208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).