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

C35H47N7O4S — CID 139399900

IUPAC(14S)-8-[3-[2-(1-adamantyl)ethyl]-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(CCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C35H47N7O4S/c1-34(2)18-23-5-4-11-36-28-6-3-7-30(37-28)47(45,46)39-32(43)27-8-9-29(38-31(27)42(34)22-23)41-14-13-40(33(41)44)12-10-35-19-24-15-25(20-35)17-26(16-24)21-35/h3,6-9,23-26H,4-5,10-22H2,1-2H3,(H,36,37)(H,39,43)/t23-,24?,25?,26?,35?/m0/s1
InChIKeyUYRPNCSLMNDALZ-GVNUPVPTSA-N
MW661.87 g/mol
LogP5.25
Rot. Bonds4

About (14S)-8-[3-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 139399900) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is (14S)-8-[3-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 CID139399900
Molecular FormulaC35H47N7O4S
Molecular Weight661.87 g/mol
Exact Mass661.34
IUPAC Name(14S)-8-[3-[2-(1-adamantyl)ethyl]-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(CCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C35H47N7O4S/c1-34(2)18-23-5-4-11-36-28-6-3-7-30(37-28)47(45,46)39-32(43)27-8-9-29(38-31(27)42(34)22-23)41-14-13-40(33(41)44)12-10-35-19-24-15-25(20-35)17-26(16-24)21-35/h3,6-9,23-26H,4-5,10-22H2,1-2H3,(H,36,37)(H,39,43)/t23-,24?,25?,26?,35?/m0/s1
InChIKeyUYRPNCSLMNDALZ-GVNUPVPTSA-N
XLogP5.25
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-[2-(1-adamantyl)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 139399900) is (14S)-8-[3-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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(CCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[3-[2-(1-adamantyl)ethyl]-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 UYRPNCSLMNDALZ-GVNUPVPTSA-N. The full InChI is InChI=1S/C35H47N7O4S/c1-34(2)18-23-5-4-11-36-28-6-3-7-30(37-28)47(45,46)39-32(43)27-8-9-29(38-31(27)42(34)22-23)41-14-13-40(33(41)44)12-10-35-19-24-15-25(20-35)17-26(16-24)21-35/h3,6-9,23-26H,4-5,10-22H2,1-2H3,(H,36,37)(H,39,43)/t23-,24?,25?,26?,35?/m0/s1.
What are the key properties of (14S)-8-[3-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 661.87 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[2-(1-adamantyl)ethyl]-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 139399900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).