(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

C32H40N6O4S — CID 165372587

IUPAC(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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@@H](c3cc(C4COC4)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C32H40N6O4S/c1-31(2,3)26-12-10-23-29(35-26)38-17-20(16-32(38,4)5)9-11-24(25-15-21(13-14-33-25)22-18-42-19-22)34-27-7-6-8-28(36-27)43(40,41)37-30(23)39/h6-8,10,12-15,20,22,24H,9,11,16-19H2,1-5H3,(H,34,36)(H,37,39)/t20-,24-/m0/s1
InChIKeyWKHLHYAZZMHBBP-RDPSFJRHSA-N
MW604.78 g/mol
LogP4.95
Rot. Bonds2

About (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

(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 (PubChem CID 165372587) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165372587
Molecular FormulaC32H40N6O4S
Molecular Weight604.78 g/mol
Exact Mass604.28
IUPAC Name(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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@@H](c3cc(C4COC4)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C32H40N6O4S/c1-31(2,3)26-12-10-23-29(35-26)38-17-20(16-32(38,4)5)9-11-24(25-15-21(13-14-33-25)22-18-42-19-22)34-27-7-6-8-28(36-27)43(40,41)37-30(23)39/h6-8,10,12-15,20,22,24H,9,11,16-19H2,1-5H3,(H,34,36)(H,37,39)/t20-,24-/m0/s1
InChIKeyWKHLHYAZZMHBBP-RDPSFJRHSA-N
XLogP4.95
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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,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,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)-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,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
bis(tert-butyl N-[[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]methyl]carbamate);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]pyridine-4-carbonitrile
CID 167650971
(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
(18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one
CID 165372680
(14S)-17-[4-(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;bis(tert-butyl N-[[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]methyl]carbamate);(14S)-8-tert-butyl-17-(4-chloro-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;methyl N-[[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]methyl]carbamate
CID 167672577
(14S)-17-(4-bromo-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;(14S)-8-tert-butyl-17-[4-[(E)-3,3-dimethylbut-1-enyl]-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;3,3-dimethylbut-1-enylboronic acid
CID 167673405
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@@H](c3cc(C4COC4)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of (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?
The InChIKey is WKHLHYAZZMHBBP-RDPSFJRHSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-31(2,3)26-12-10-23-29(35-26)38-17-20(16-32(38,4)5)9-11-24(25-15-21(13-14-33-25)22-18-42-19-22)34-27-7-6-8-28(36-27)43(40,41)37-30(23)39/h6-8,10,12-15,20,22,24H,9,11,16-19H2,1-5H3,(H,34,36)(H,37,39)/t20-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.78 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165372587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).