(14S)-8-[(3S)-3-(1-adamantylmethoxy)-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

C35H46N6O5S — CID 139400322

IUPAC(14S)-8-[(3S)-3-(1-adamantylmethoxy)-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](OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C35H46N6O5S/c1-34(2)16-22-5-4-11-36-28-6-3-7-30(37-28)47(44,45)39-32(42)26-8-9-29(38-31(26)41(34)20-22)40-12-10-27(33(40)43)46-21-35-17-23-13-24(18-35)15-25(14-23)19-35/h3,6-9,22-25,27H,4-5,10-21H2,1-2H3,(H,36,37)(H,39,42)/t22-,23?,24?,25?,27-,35?/m0/s1
InChIKeyYEHYSBRUIGUGKB-BEYJNGBASA-N
MW662.86 g/mol
LogP4.74
Rot. Bonds4

About (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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 139400322) has the molecular formula C35H46N6O5S and a molecular weight of 662.86 g/mol. Its IUPAC name is (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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 CID139400322
Molecular FormulaC35H46N6O5S
Molecular Weight662.86 g/mol
Exact Mass662.33
IUPAC Name(14S)-8-[(3S)-3-(1-adamantylmethoxy)-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](OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C35H46N6O5S/c1-34(2)16-22-5-4-11-36-28-6-3-7-30(37-28)47(44,45)39-32(42)26-8-9-29(38-31(26)41(34)20-22)40-12-10-27(33(40)43)46-21-35-17-23-13-24(18-35)15-25(14-23)19-35/h3,6-9,22-25,27H,4-5,10-21H2,1-2H3,(H,36,37)(H,39,42)/t22-,23?,24?,25?,27-,35?/m0/s1
InChIKeyYEHYSBRUIGUGKB-BEYJNGBASA-N
XLogP4.74
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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 139400322) is (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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](OCC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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 YEHYSBRUIGUGKB-BEYJNGBASA-N. The full InChI is InChI=1S/C35H46N6O5S/c1-34(2)16-22-5-4-11-36-28-6-3-7-30(37-28)47(44,45)39-32(42)26-8-9-29(38-31(26)41(34)20-22)40-12-10-27(33(40)43)46-21-35-17-23-13-24(18-35)15-25(14-23)19-35/h3,6-9,22-25,27H,4-5,10-21H2,1-2H3,(H,36,37)(H,39,42)/t22-,23?,24?,25?,27-,35?/m0/s1.
What are the key properties of (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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-(1-adamantylmethoxy)-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 662.86 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[(3S)-3-(1-adamantylmethoxy)-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 139400322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).