(14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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

C32H45N7O4S — CID 139399883

IUPAC(14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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)CCC(CN2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
InChIInChI=1S/C32H45N7O4S/c1-31(2)14-12-22(13-15-31)20-37-17-18-38(30(37)41)26-11-10-24-28(35-26)39-21-23(19-32(39,3)4)7-6-16-33-25-8-5-9-27(34-25)44(42,43)36-29(24)40/h5,8-11,22-23H,6-7,12-21H2,1-4H3,(H,33,34)(H,36,40)/t23-/m0/s1
InChIKeyGVLAYIKNDGBFPR-QHCPKHFHSA-N
MW623.82 g/mol
LogP4.86
Rot. Bonds3

About (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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 139399883) has the molecular formula C32H45N7O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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 CID139399883
Molecular FormulaC32H45N7O4S
Molecular Weight623.82 g/mol
Exact Mass623.33
IUPAC Name(14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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)CCC(CN2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
InChIInChI=1S/C32H45N7O4S/c1-31(2)14-12-22(13-15-31)20-37-17-18-38(30(37)41)26-11-10-24-28(35-26)39-21-23(19-32(39,3)4)7-6-16-33-25-8-5-9-27(34-25)44(42,43)36-29(24)40/h5,8-11,22-23H,6-7,12-21H2,1-4H3,(H,33,34)(H,36,40)/t23-/m0/s1
InChIKeyGVLAYIKNDGBFPR-QHCPKHFHSA-N
XLogP4.86
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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 139399883) is (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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)CCC(CN2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.
What is the InChIKey of (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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 GVLAYIKNDGBFPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H45N7O4S/c1-31(2)14-12-22(13-15-31)20-37-17-18-38(30(37)41)26-11-10-24-28(35-26)39-21-23(19-32(39,3)4)7-6-16-33-25-8-5-9-27(34-25)44(42,43)36-29(24)40/h5,8-11,22-23H,6-7,12-21H2,1-4H3,(H,33,34)(H,36,40)/t23-/m0/s1.
What are the key properties of (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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-[(4,4-dimethylcyclohexyl)methyl]-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 623.82 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[(4,4-dimethylcyclohexyl)methyl]-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 139399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).