benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate

C39H52N6O5S — CID 156639007

IUPACbenzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCC3CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C39H52N6O5S/c1-38(2,3)32-19-18-31-35(41-32)45-25-29(24-39(45,4)5)15-17-30(40-33-12-9-13-34(42-33)51(48,49)43-36(31)46)16-14-27-20-22-44(23-21-27)37(47)50-26-28-10-7-6-8-11-28/h6-13,18-19,27,29-30H,14-17,20-26H2,1-5H3,(H,40,42)(H,43,46)/t29-,30?/m0/s1
InChIKeyCODOBRUSSVXTQV-UFXYQILXSA-N
MW716.95 g/mol
LogP6.90
Rot. Bonds5

About benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate

benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate (PubChem CID 156639007) has the molecular formula C39H52N6O5S and a molecular weight of 716.95 g/mol. Its IUPAC name is benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate
PubChem CID156639007
Molecular FormulaC39H52N6O5S
Molecular Weight716.95 g/mol
Exact Mass716.37
IUPAC Namebenzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCC3CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C39H52N6O5S/c1-38(2,3)32-19-18-31-35(41-32)45-25-29(24-39(45,4)5)15-17-30(40-33-12-9-13-34(42-33)51(48,49)43-36(31)46)16-14-27-20-22-44(23-21-27)37(47)50-26-28-10-7-6-8-11-28/h6-13,18-19,27,29-30H,14-17,20-26H2,1-5H3,(H,40,42)(H,43,46)/t29-,30?/m0/s1
InChIKeyCODOBRUSSVXTQV-UFXYQILXSA-N
XLogP6.90
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 139399907
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(1-fluoro-2-hydroxyethyl)pyridine-3-carboxamide
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Dimethyl 2-[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-(tert-butylsulfamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-2-fluoropropanedioate
CID 153625486
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxamide
CID 154942405
Preparation of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400131
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2R)-2-tert-butylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250817
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250932
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250944
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-tert-butylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
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N-[(6-acetamido-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121251420
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121251501
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 121251950

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate (CID 156639007) is benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCC3CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is CODOBRUSSVXTQV-UFXYQILXSA-N. The full InChI is InChI=1S/C39H52N6O5S/c1-38(2,3)32-19-18-31-35(41-32)45-25-29(24-39(45,4)5)15-17-30(40-33-12-9-13-34(42-33)51(48,49)43-36(31)46)16-14-27-20-22-44(23-21-27)37(47)50-26-28-10-7-6-8-11-28/h6-13,18-19,27,29-30H,14-17,20-26H2,1-5H3,(H,40,42)(H,43,46)/t29-,30?/m0/s1.
What are the key properties of benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate?
benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 716.95 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156639007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).