(14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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

C24H30N6O4S — CID 153335417

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2
InChIInChI=1S/C24H30N6O4S/c1-24(2)14-16-6-4-12-25-18-7-3-8-20(26-18)35(33,34)28-23(32)17-10-11-19(27-22(17)30(24)15-16)29-13-5-9-21(29)31/h3,7-8,10-11,16H,4-6,9,12-15H2,1-2H3,(H,25,26)(H,28,32)/t16-/m0/s1
InChIKeyZKCRXIJWYQJJLI-INIZCTEOSA-N
MW498.61 g/mol
LogP2.53
Rot. Bonds1

About (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 153335417) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 CID153335417
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2
InChIInChI=1S/C24H30N6O4S/c1-24(2)14-16-6-4-12-25-18-7-3-8-20(26-18)35(33,34)28-23(32)17-10-11-19(27-22(17)30(24)15-16)29-13-5-9-21(29)31/h3,7-8,10-11,16H,4-6,9,12-15H2,1-2H3,(H,25,26)(H,28,32)/t16-/m0/s1
InChIKeyZKCRXIJWYQJJLI-INIZCTEOSA-N
XLogP2.53
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 153335417) is (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 ZKCRXIJWYQJJLI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-24(2)14-16-6-4-12-25-18-7-3-8-20(26-18)35(33,34)28-23(32)17-10-11-19(27-22(17)30(24)15-16)29-13-5-9-21(29)31/h3,7-8,10-11,16H,4-6,9,12-15H2,1-2H3,(H,25,26)(H,28,32)/t16-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 498.61 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-(2-oxopyrrolidin-1-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 153335417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).