(14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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

C33H43N7O4S — CID 139399940

IUPAC(14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(C56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C33H43N7O4S/c1-32(2)16-21-5-4-10-34-26-6-3-7-28(35-26)45(43,44)37-30(41)25-8-9-27(36-29(25)40(32)20-21)38-11-12-39(31(38)42)33-17-22-13-23(18-33)15-24(14-22)19-33/h3,6-9,21-24H,4-5,10-20H2,1-2H3,(H,34,35)(H,37,41)/t21-,22?,23?,24?,33?/m0/s1
InChIKeyZIMVENVTKZXKMK-GSVDHJRVSA-N
MW633.82 g/mol
LogP4.62
Rot. Bonds2

About (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 (PubChem CID 139399940) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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.

Molecular Properties

Compound Name(14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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
PubChem CID139399940
Molecular FormulaC33H43N7O4S
Molecular Weight633.82 g/mol
Exact Mass633.31
IUPAC Name(14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(C56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C33H43N7O4S/c1-32(2)16-21-5-4-10-34-26-6-3-7-28(35-26)45(43,44)37-30(41)25-8-9-27(36-29(25)40(32)20-21)38-11-12-39(31(38)42)33-17-22-13-23(18-33)15-24(14-22)19-33/h3,6-9,21-24H,4-5,10-20H2,1-2H3,(H,34,35)(H,37,41)/t21-,22?,23?,24?,33?/m0/s1
InChIKeyZIMVENVTKZXKMK-GSVDHJRVSA-N
XLogP4.62
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.82
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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?
The IUPAC name of (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 139399940) is (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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.
What is the SMILES notation for (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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?
The canonical SMILES for (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(C56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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?
The InChIKey is ZIMVENVTKZXKMK-GSVDHJRVSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-32(2)16-21-5-4-10-34-26-6-3-7-28(35-26)45(43,44)37-30(41)25-8-9-27(36-29(25)40(32)20-21)38-11-12-39(31(38)42)33-17-22-13-23(18-33)15-24(14-22)19-33/h3,6-9,21-24H,4-5,10-20H2,1-2H3,(H,34,35)(H,37,41)/t21-,22?,23?,24?,33?/m0/s1.
What are the key properties of (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 has a molecular weight of 633.82 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(1-adamantyl)-2-oxoimidazolidin-1-yl]-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 is sourced from PubChem (CID 139399940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).