(14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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

C31H44N6O4S — CID 139399710

IUPAC(14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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
SMILESCC1CN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C(=O)C1CCC(C)(C)C
InChIInChI=1S/C31H44N6O4S/c1-20-18-36(29(39)22(20)14-15-30(2,3)4)25-13-12-23-27(34-25)37-19-21(17-31(37,5)6)9-8-16-32-24-10-7-11-26(33-24)42(40,41)35-28(23)38/h7,10-13,20-22H,8-9,14-19H2,1-6H3,(H,32,33)(H,35,38)/t20?,21-,22?/m0/s1
InChIKeyXPELXTPSDHTJEC-ORFBVSJDSA-N
MW596.80 g/mol
LogP4.83
Rot. Bonds3

About (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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 139399710) has the molecular formula C31H44N6O4S and a molecular weight of 596.80 g/mol. Its IUPAC name is (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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 CID139399710
Molecular FormulaC31H44N6O4S
Molecular Weight596.80 g/mol
Exact Mass596.31
IUPAC Name(14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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
SMILESCC1CN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C(=O)C1CCC(C)(C)C
InChIInChI=1S/C31H44N6O4S/c1-20-18-36(29(39)22(20)14-15-30(2,3)4)25-13-12-23-27(34-25)37-19-21(17-31(37,5)6)9-8-16-32-24-10-7-11-26(33-24)42(40,41)35-28(23)38/h7,10-13,20-22H,8-9,14-19H2,1-6H3,(H,32,33)(H,35,38)/t20?,21-,22?/m0/s1
InChIKeyXPELXTPSDHTJEC-ORFBVSJDSA-N
XLogP4.83
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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 139399710) is (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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 CC1CN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C(=O)C1CCC(C)(C)C.
What is the InChIKey of (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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 XPELXTPSDHTJEC-ORFBVSJDSA-N. The full InChI is InChI=1S/C31H44N6O4S/c1-20-18-36(29(39)22(20)14-15-30(2,3)4)25-13-12-23-27(34-25)37-19-21(17-31(37,5)6)9-8-16-32-24-10-7-11-26(33-24)42(40,41)35-28(23)38/h7,10-13,20-22H,8-9,14-19H2,1-6H3,(H,32,33)(H,35,38)/t20?,21-,22?/m0/s1.
What are the key properties of (14S)-8-[3-(3,3-dimethylbutyl)-4-methyl-2-oxopyrrolidin-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)-4-methyl-2-oxopyrrolidin-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 596.80 g/mol, XLogP of 4.83, 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)-4-methyl-2-oxopyrrolidin-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 139399710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).