tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate

C27H33N7O6S — CID 118641185

IUPACtert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C27H33N7O6S/c1-27(2,3)40-26(37)33-9-5-18(6-10-33)34-15-19-22(32-34)24(36)29-8-11-38-12-13-39-21-14-17(4-7-28-21)25-31-20(16-41-25)23(35)30-19/h4,7,14-16,18H,5-6,8-13H2,1-3H3,(H,29,36)(H,30,35)
InChIKeyINLRJBYXYCKXGH-UHFFFAOYSA-N
MW583.67 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate

tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate (PubChem CID 118641185) has the molecular formula C27H33N7O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
PubChem CID118641185
Molecular FormulaC27H33N7O6S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Nametert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C27H33N7O6S/c1-27(2,3)40-26(37)33-9-5-18(6-10-33)34-15-19-22(32-34)24(36)29-8-11-38-12-13-39-21-14-17(4-7-28-21)25-31-20(16-41-25)23(35)30-19/h4,7,14-16,18H,5-6,8-13H2,1-3H3,(H,29,36)(H,30,35)
InChIKeyINLRJBYXYCKXGH-UHFFFAOYSA-N
XLogP3.36
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate (CID 118641185) is tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
The InChIKey is INLRJBYXYCKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O6S/c1-27(2,3)40-26(37)33-9-5-18(6-10-33)34-15-19-22(32-34)24(36)29-8-11-38-12-13-39-21-14-17(4-7-28-21)25-31-20(16-41-25)23(35)30-19/h4,7,14-16,18H,5-6,8-13H2,1-3H3,(H,29,36)(H,30,35).
What are the key properties of tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate?
tert-butyl 4-(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),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118641185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).