(14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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

C31H44N6O5S — CID 139400339

IUPAC(14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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
SMILESCC(C)(C)CCCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C31H44N6O5S/c1-30(2,3)15-8-18-42-23-14-17-36(29(23)39)25-13-12-22-27(34-25)37-20-21(19-31(37,4)5)9-7-16-32-24-10-6-11-26(33-24)43(40,41)35-28(22)38/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,32,33)(H,35,38)/t21-,23-/m0/s1
InChIKeyUUDGITDLWMOYEJ-GMAHTHKFSA-N
MW612.80 g/mol
LogP4.35
Rot. Bonds5

About (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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 139400339) has the molecular formula C31H44N6O5S and a molecular weight of 612.80 g/mol. Its IUPAC name is (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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 CID139400339
Molecular FormulaC31H44N6O5S
Molecular Weight612.80 g/mol
Exact Mass612.31
IUPAC Name(14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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
SMILESCC(C)(C)CCCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C31H44N6O5S/c1-30(2,3)15-8-18-42-23-14-17-36(29(23)39)25-13-12-22-27(34-25)37-20-21(19-31(37,4)5)9-7-16-32-24-10-6-11-26(33-24)43(40,41)35-28(22)38/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,32,33)(H,35,38)/t21-,23-/m0/s1
InChIKeyUUDGITDLWMOYEJ-GMAHTHKFSA-N
XLogP4.35
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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 139400339) is (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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 CC(C)(C)CCCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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 UUDGITDLWMOYEJ-GMAHTHKFSA-N. The full InChI is InChI=1S/C31H44N6O5S/c1-30(2,3)15-8-18-42-23-14-17-36(29(23)39)25-13-12-22-27(34-25)37-20-21(19-31(37,4)5)9-7-16-32-24-10-6-11-26(33-24)43(40,41)35-28(22)38/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,32,33)(H,35,38)/t21-,23-/m0/s1.
What are the key properties of (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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 612.80 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[(3S)-3-(4,4-dimethylpentoxy)-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 139400339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).