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

C36H48N6O5S — CID 139400314

IUPAC(14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C36H48N6O5S/c1-35(2)18-23-5-4-12-37-29-6-3-7-31(38-29)48(45,46)40-33(43)27-8-9-30(39-32(27)42(35)22-23)41-13-10-28(34(41)44)47-14-11-36-19-24-15-25(20-36)17-26(16-24)21-36/h3,6-9,23-26,28H,4-5,10-22H2,1-2H3,(H,37,38)(H,40,43)/t23-,24?,25?,26?,28-,36?/m0/s1
InChIKeyWPOHZOJWFLLXMQ-VPXGAKNISA-N
MW676.88 g/mol
LogP5.13
Rot. Bonds5

About (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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 139400314) has the molecular formula C36H48N6O5S and a molecular weight of 676.88 g/mol. Its IUPAC name is (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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 CID139400314
Molecular FormulaC36H48N6O5S
Molecular Weight676.88 g/mol
Exact Mass676.34
IUPAC Name(14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C36H48N6O5S/c1-35(2)18-23-5-4-12-37-29-6-3-7-31(38-29)48(45,46)40-33(43)27-8-9-30(39-32(27)42(35)22-23)41-13-10-28(34(41)44)47-14-11-36-19-24-15-25(20-36)17-26(16-24)21-36/h3,6-9,23-26,28H,4-5,10-22H2,1-2H3,(H,37,38)(H,40,43)/t23-,24?,25?,26?,28-,36?/m0/s1
InChIKeyWPOHZOJWFLLXMQ-VPXGAKNISA-N
XLogP5.13
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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 139400314) is (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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 CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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 WPOHZOJWFLLXMQ-VPXGAKNISA-N. The full InChI is InChI=1S/C36H48N6O5S/c1-35(2)18-23-5-4-12-37-29-6-3-7-31(38-29)48(45,46)40-33(43)27-8-9-30(39-32(27)42(35)22-23)41-13-10-28(34(41)44)47-14-11-36-19-24-15-25(20-36)17-26(16-24)21-36/h3,6-9,23-26,28H,4-5,10-22H2,1-2H3,(H,37,38)(H,40,43)/t23-,24?,25?,26?,28-,36?/m0/s1.
What are the key properties of (14S)-8-[(3S)-3-[2-(1-adamantyl)ethoxy]-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-[2-(1-adamantyl)ethoxy]-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 676.88 g/mol, XLogP of 5.13, 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-[2-(1-adamantyl)ethoxy]-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 139400314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).