(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one

C25H40N6O3S — CID 164519187

IUPAC(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one
SMILESCC1(C)C[C@@H]2CC[C@H](c3ccccn3)NC3CCCC(N3)S(=O)(=O)NC(=O)C3CCCNC3N1C2
InChIInChI=1S/C25H40N6O3S/c1-25(2)15-17-11-12-20(19-8-3-4-13-26-19)28-21-9-5-10-22(29-21)35(33,34)30-24(32)18-7-6-14-27-23(18)31(25)16-17/h3-4,8,13,17-18,20-23,27-29H,5-7,9-12,14-16H2,1-2H3,(H,30,32)/t17-,18?,20+,21?,22?,23?/m0/s1
InChIKeyWOJYJCWQNAKTKY-SZJDCPTGSA-N
MW504.70 g/mol
LogP1.80
Rot. Bonds1

About (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one

(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one (PubChem CID 164519187) has the molecular formula C25H40N6O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one.

Molecular Properties

Compound Name(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one
PubChem CID164519187
Molecular FormulaC25H40N6O3S
Molecular Weight504.70 g/mol
Exact Mass504.29
IUPAC Name(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one
SMILESCC1(C)C[C@@H]2CC[C@H](c3ccccn3)NC3CCCC(N3)S(=O)(=O)NC(=O)C3CCCNC3N1C2
InChIInChI=1S/C25H40N6O3S/c1-25(2)15-17-11-12-20(19-8-3-4-13-26-19)28-21-9-5-10-22(29-21)35(33,34)30-24(32)18-7-6-14-27-23(18)31(25)16-17/h3-4,8,13,17-18,20-23,27-29H,5-7,9-12,14-16H2,1-2H3,(H,30,32)/t17-,18?,20+,21?,22?,23?/m0/s1
InChIKeyWOJYJCWQNAKTKY-SZJDCPTGSA-N
XLogP1.80
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one?
The IUPAC name of (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one (CID 164519187) is (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one.
What is the SMILES notation for (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one?
The canonical SMILES for (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one is CC1(C)C[C@@H]2CC[C@H](c3ccccn3)NC3CCCC(N3)S(=O)(=O)NC(=O)C3CCCNC3N1C2.
What is the InChIKey of (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one?
The InChIKey is WOJYJCWQNAKTKY-SZJDCPTGSA-N. The full InChI is InChI=1S/C25H40N6O3S/c1-25(2)15-17-11-12-20(19-8-3-4-13-26-19)28-21-9-5-10-22(29-21)35(33,34)30-24(32)18-7-6-14-27-23(18)31(25)16-17/h3-4,8,13,17-18,20-23,27-29H,5-7,9-12,14-16H2,1-2H3,(H,30,32)/t17-,18?,20+,21?,22?,23?/m0/s1.
What are the key properties of (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one?
(14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one has a molecular weight of 504.70 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosan-4-one is sourced from PubChem (CID 164519187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).