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)methyl]piperidine-1-carboxylate

C28H35N7O6S — CID 118641173

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)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H35N7O6S/c1-28(2,3)41-27(38)34-9-5-18(6-10-34)15-35-16-20-23(33-35)25(37)30-8-11-39-12-13-40-22-14-19(4-7-29-22)26-32-21(17-42-26)24(36)31-20/h4,7,14,16-18H,5-6,8-13,15H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyPSQZQGLAUGKKGW-UHFFFAOYSA-N
MW597.70 g/mol
LogP3.44
Rot. Bonds2

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)methyl]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)methyl]piperidine-1-carboxylate (PubChem CID 118641173) has the molecular formula C28H35N7O6S and a molecular weight of 597.70 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)methyl]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)methyl]piperidine-1-carboxylate
PubChem CID118641173
Molecular FormulaC28H35N7O6S
Molecular Weight597.70 g/mol
Exact Mass597.24
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)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C28H35N7O6S/c1-28(2,3)41-27(38)34-9-5-18(6-10-34)15-35-16-20-23(33-35)25(37)30-8-11-39-12-13-40-22-14-19(4-7-29-22)26-32-21(17-42-26)24(36)31-20/h4,7,14,16-18H,5-6,8-13,15H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyPSQZQGLAUGKKGW-UHFFFAOYSA-N
XLogP3.44
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 53.44
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)methyl]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)methyl]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)methyl]piperidine-1-carboxylate (CID 118641173) 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)methyl]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)methyl]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)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc3c(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)methyl]piperidine-1-carboxylate?
The InChIKey is PSQZQGLAUGKKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6S/c1-28(2,3)41-27(38)34-9-5-18(6-10-34)15-35-16-20-23(33-35)25(37)30-8-11-39-12-13-40-22-14-19(4-7-29-22)26-32-21(17-42-26)24(36)31-20/h4,7,14,16-18H,5-6,8-13,15H2,1-3H3,(H,30,37)(H,31,36).
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)methyl]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)methyl]piperidine-1-carboxylate has a molecular weight of 597.70 g/mol, XLogP of 3.44, 2 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)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118641173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).