benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate

C38H48N6O5S — CID 156638969

IUPACbenzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC12CCC(C3=CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3N(C1)C(C)(C)C2
InChIInChI=1S/C38H48N6O5S/c1-36(2,3)30-16-15-28-33(40-30)44-25-38(6,24-37(44,4)5)20-17-29(39-31-13-10-14-32(41-31)50(47,48)42-34(28)45)27-18-21-43(22-19-27)35(46)49-23-26-11-8-7-9-12-26/h7-16,18,29H,17,19-25H2,1-6H3,(H,39,41)(H,42,45)
InChIKeyRGXCLRDZTRKHIJ-UHFFFAOYSA-N
MW700.91 g/mol
LogP6.43
Rot. Bonds3

About benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156638969) has the molecular formula C38H48N6O5S and a molecular weight of 700.91 g/mol. Its IUPAC name is benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156638969
Molecular FormulaC38H48N6O5S
Molecular Weight700.91 g/mol
Exact Mass700.34
IUPAC Namebenzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC12CCC(C3=CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3N(C1)C(C)(C)C2
InChIInChI=1S/C38H48N6O5S/c1-36(2,3)30-16-15-28-33(40-30)44-25-38(6,24-37(44,4)5)20-17-29(39-31-13-10-14-32(41-31)50(47,48)42-34(28)45)27-18-21-43(22-19-27)35(46)49-23-26-11-8-7-9-12-26/h7-16,18,29H,17,19-25H2,1-6H3,(H,39,41)(H,42,45)
InChIKeyRGXCLRDZTRKHIJ-UHFFFAOYSA-N
XLogP6.43
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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Preparation of (14S)-12,12-dimethyl-8-{3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl}-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
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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
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N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2R)-2-tert-butylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
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N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(5S)-2,2,5-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
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CID 121251420
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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-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156638969) is benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate is CC12CCC(C3=CCN(C(=O)OCc4ccccc4)CC3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3N(C1)C(C)(C)C2.
What is the InChIKey of benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RGXCLRDZTRKHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O5S/c1-36(2,3)30-16-15-28-33(40-30)44-25-38(6,24-37(44,4)5)20-17-29(39-31-13-10-14-32(41-31)50(47,48)42-34(28)45)27-18-21-43(22-19-27)35(46)49-23-26-11-8-7-9-12-26/h7-16,18,29H,17,19-25H2,1-6H3,(H,39,41)(H,42,45).
What are the key properties of benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 700.91 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(8-tert-butyl-12,12,14-trimethyl-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)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156638969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).