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

C29H38N8O5S — CID 134526284

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCCCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-13-10-35(11-14-36)12-15-37-24-21(18-32-37)33-25(38)22-19-43-27(34-22)20-7-9-30-23(17-20)41-16-6-4-5-8-31-26(24)39/h7,9,17-19H,4-6,8,10-16H2,1-3H3,(H,31,39)(H,33,38)
InChIKeyJSHBRBNRPPMHNN-UHFFFAOYSA-N
MW610.74 g/mol
LogP3.50
Rot. Bonds3

About 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

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 (PubChem CID 134526284) 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-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.

Molecular Properties

Compound Nametert-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
PubChem CID134526284
Molecular FormulaC29H38N8O5S
Molecular Weight610.74 g/mol
Exact Mass610.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCCCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-13-10-35(11-14-36)12-15-37-24-21(18-32-37)33-25(38)22-19-43-27(34-22)20-7-9-30-23(17-20)41-16-6-4-5-8-31-26(24)39/h7,9,17-19H,4-6,8,10-16H2,1-3H3,(H,31,39)(H,33,38)
InChIKeyJSHBRBNRPPMHNN-UHFFFAOYSA-N
XLogP3.50
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2C(=O)NCCCCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 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?
The InChIKey is JSHBRBNRPPMHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O5S/c1-29(2,3)42-28(40)36-13-10-35(11-14-36)12-15-37-24-21(18-32-37)33-25(38)22-19-43-27(34-22)20-7-9-30-23(17-20)41-16-6-4-5-8-31-26(24)39/h7,9,17-19H,4-6,8,10-16H2,1-3H3,(H,31,39)(H,33,38).
What are the key properties of 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?
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 has a molecular weight of 610.74 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134526284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).