(14S)-8-[3-(3,3-dimethylbutyl)-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

C29H41N7O4S — CID 139400104

IUPAC(14S)-8-[3-(3,3-dimethylbutyl)-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
SMILESCC(C)(C)CCN1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C29H41N7O4S/c1-28(2,3)13-15-34-16-17-35(27(34)38)23-12-11-21-25(32-23)36-19-20(18-29(36,4)5)8-7-14-30-22-9-6-10-24(31-22)41(39,40)33-26(21)37/h6,9-12,20H,7-8,13-19H2,1-5H3,(H,30,31)(H,33,37)/t20-/m0/s1
InChIKeyYENCSQJKALMWFH-FQEVSTJZSA-N
MW583.76 g/mol
LogP4.08
Rot. Bonds3

About (14S)-8-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 139400104) has the molecular formula C29H41N7O4S and a molecular weight of 583.76 g/mol. Its IUPAC name is (14S)-8-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 CID139400104
Molecular FormulaC29H41N7O4S
Molecular Weight583.76 g/mol
Exact Mass583.29
IUPAC Name(14S)-8-[3-(3,3-dimethylbutyl)-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
SMILESCC(C)(C)CCN1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C29H41N7O4S/c1-28(2,3)13-15-34-16-17-35(27(34)38)23-12-11-21-25(32-23)36-19-20(18-29(36,4)5)8-7-14-30-22-9-6-10-24(31-22)41(39,40)33-26(21)37/h6,9-12,20H,7-8,13-19H2,1-5H3,(H,30,31)(H,33,37)/t20-/m0/s1
InChIKeyYENCSQJKALMWFH-FQEVSTJZSA-N
XLogP4.08
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 139400104) is (14S)-8-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 CC(C)(C)CCN1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of (14S)-8-[3-(3,3-dimethylbutyl)-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 YENCSQJKALMWFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H41N7O4S/c1-28(2,3)13-15-34-16-17-35(27(34)38)23-12-11-21-25(32-23)36-19-20(18-29(36,4)5)8-7-14-30-22-9-6-10-24(31-22)41(39,40)33-26(21)37/h6,9-12,20H,7-8,13-19H2,1-5H3,(H,30,31)(H,33,37)/t20-/m0/s1.
What are the key properties of (14S)-8-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 583.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(3,3-dimethylbutyl)-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 139400104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).