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

C32H39N7O3S — CID 164519093

IUPAC3-[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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(CCC#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C32H39N7O3S/c1-31(2,3)26-14-12-23-29(36-26)39-20-22(19-32(39,4)5)11-13-24(25-18-21(8-7-16-33)15-17-34-25)35-27-9-6-10-28(37-27)43(41,42)38-30(23)40/h6,9-10,12,14-15,17-18,22,24H,7-8,11,13,19-20H2,1-5H3,(H,35,37)(H,38,40)/t22-,24?/m0/s1
InChIKeyHNGAFRJBESGXLO-OWJIYDKWSA-N
MW601.78 g/mol
LogP5.30
Rot. Bonds3

About 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

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 (PubChem CID 164519093) has the molecular formula C32H39N7O3S and a molecular weight of 601.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID164519093
Molecular FormulaC32H39N7O3S
Molecular Weight601.78 g/mol
Exact Mass601.28
IUPAC Name3-[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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(CCC#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C32H39N7O3S/c1-31(2,3)26-14-12-23-29(36-26)39-20-22(19-32(39,4)5)11-13-24(25-18-21(8-7-16-33)15-17-34-25)35-27-9-6-10-28(37-27)43(41,42)38-30(23)40/h6,9-10,12,14-15,17-18,22,24H,7-8,11,13,19-20H2,1-5H3,(H,35,37)(H,38,40)/t22-,24?/m0/s1
InChIKeyHNGAFRJBESGXLO-OWJIYDKWSA-N
XLogP5.30
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(CCC#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is HNGAFRJBESGXLO-OWJIYDKWSA-N. The full InChI is InChI=1S/C32H39N7O3S/c1-31(2,3)26-14-12-23-29(36-26)39-20-22(19-32(39,4)5)11-13-24(25-18-21(8-7-16-33)15-17-34-25)35-27-9-6-10-28(37-27)43(41,42)38-30(23)40/h6,9-10,12,14-15,17-18,22,24H,7-8,11,13,19-20H2,1-5H3,(H,35,37)(H,38,40)/t22-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.78 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164519093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).