tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C54H90N6O13S — CID 168966300

IUPACtert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C54H90N6O13S/c1-5-6-7-47-58-48-49(60(47)39-41-14-19-63-20-15-41)50-45(57-51(48)55)38-46(74-50)43-12-17-59(18-13-43)52(61)44-10-8-42(9-11-44)40-72-37-36-71-35-34-70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-16-56-53(62)73-54(2,3)4/h38,41-44H,5-37,39-40H2,1-4H3,(H2,55,57)(H,56,62)
InChIKeyTYLGMEBQFXXCEN-UHFFFAOYSA-N
MW1063.41 g/mol
LogP7.18
Rot. Bonds36

About tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 168966300) has the molecular formula C54H90N6O13S and a molecular weight of 1063.41 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID168966300
Molecular FormulaC54H90N6O13S
Molecular Weight1063.41 g/mol
Exact Mass1062.63
IUPAC Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C54H90N6O13S/c1-5-6-7-47-58-48-49(60(47)39-41-14-19-63-20-15-41)50-45(57-51(48)55)38-46(74-50)43-12-17-59(18-13-43)52(61)44-10-8-42(9-11-44)40-72-37-36-71-35-34-70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-16-56-53(62)73-54(2,3)4/h38,41-44H,5-37,39-40H2,1-4H3,(H2,55,57)(H,56,62)
InChIKeyTYLGMEBQFXXCEN-UHFFFAOYSA-N
XLogP7.18
TPSA207.67 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.41
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 168966300) is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)CC5)CC4)sc3c2n1CC1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is TYLGMEBQFXXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N6O13S/c1-5-6-7-47-58-48-49(60(47)39-41-14-19-63-20-15-41)50-45(57-51(48)55)38-46(74-50)43-12-17-59(18-13-43)52(61)44-10-8-42(9-11-44)40-72-37-36-71-35-34-70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-16-56-53(62)73-54(2,3)4/h38,41-44H,5-37,39-40H2,1-4H3,(H2,55,57)(H,56,62).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1063.41 g/mol, XLogP of 7.18, 36 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168966300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).