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

C29H36N6O6S — CID 157206638

IUPACtert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H36N6O6S/c1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21/h6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37)
InChIKeyIFHGAGDHQANCLI-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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 157206638) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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 CID157206638
Molecular FormulaC29H36N6O6S
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC Nametert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C29H36N6O6S/c1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21/h6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37)
InChIKeyIFHGAGDHQANCLI-UHFFFAOYSA-N
XLogP4.67
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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 157206638) is tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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 IFHGAGDHQANCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-29(2,3)41-28(38)34-10-7-19(8-11-34)16-35-17-21-25(33-35)23(36)5-4-12-39-13-14-40-24-15-20(6-9-30-24)27-32-22(18-42-27)26(37)31-21/h6,9,15,17-19H,4-5,7-8,10-14,16H2,1-3H3,(H,31,37).
What are the key properties of tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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 596.71 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 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-7,10,11,22,26-pentazatetracyclo[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 157206638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).