(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one

C27H39N5O3S — CID 164519220

IUPAC(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one
SMILESCC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C27H39N5O3S/c1-17(2)20-13-11-18-15-27(6,7)32(16-18)24-19(12-14-21(29-24)26(3,4)5)25(33)31-36(34,35)23-10-8-9-22(28-20)30-23/h8-10,12,14,17-18,20H,11,13,15-16H2,1-7H3,(H,28,30)(H,31,33)/t18-,20?/m0/s1
InChIKeyQTACYEWTQDENPG-LROBGIAVSA-N
MW513.71 g/mol
LogP4.73
Rot. Bonds1

About (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one (PubChem CID 164519220) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one.

Molecular Properties

Compound Name(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one
PubChem CID164519220
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one
SMILESCC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C27H39N5O3S/c1-17(2)20-13-11-18-15-27(6,7)32(16-18)24-19(12-14-21(29-24)26(3,4)5)25(33)31-36(34,35)23-10-8-9-22(28-20)30-23/h8-10,12,14,17-18,20H,11,13,15-16H2,1-7H3,(H,28,30)(H,31,33)/t18-,20?/m0/s1
InChIKeyQTACYEWTQDENPG-LROBGIAVSA-N
XLogP4.73
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one with MolForge

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Related Compounds

(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-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-4-one;hydrochloride
CID 164519205
(14S,17S)-17-[6-(azetidin-3-yl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-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-4-one
CID 165372644
(14S)-17-(5-amino-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-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-4-one
CID 164519084
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-4-one;(14S)-8-tert-butyl-17-ethenyl-12,12-dimethyl-2,2-dioxo-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-4-one;styrene
CID 167571650
(14S,17S)-8-tert-butyl-12,12-dimethyl-17-[4-(oxetan-3-yl)-2-pyridinyl]-2,2-dioxo-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-4-one
CID 165372587
(14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-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-4-one
CID 165372495
(14S)-17-[5-(2-aminoethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-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-4-one
CID 165372461
(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-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-4-one
CID 165372529
3-[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]-4-pyridinyl]propanenitrile
CID 164519093
(14S)-8-tert-butyl-17-[5-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-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-4-one
CID 165372453
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-yl-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-4-one;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-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-4-one;3,3,3-trifluoropropanal
CID 167708644
8-tert-butyl-17-ethenyl-12,12-dimethyl-2-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-4-one;ethane
CID 156639179

Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one?
The IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one (CID 164519220) is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one.
What is the SMILES notation for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one?
The canonical SMILES for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one is CC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.
What is the InChIKey of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one?
The InChIKey is QTACYEWTQDENPG-LROBGIAVSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-17(2)20-13-11-18-15-27(6,7)32(16-18)24-19(12-14-21(29-24)26(3,4)5)25(33)31-36(34,35)23-10-8-9-22(28-20)30-23/h8-10,12,14,17-18,20H,11,13,15-16H2,1-7H3,(H,28,30)(H,31,33)/t18-,20?/m0/s1.
What are the key properties of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one?
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one has a molecular weight of 513.71 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-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-4-one is sourced from PubChem (CID 164519220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).