(14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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

C33H42N6O4S — CID 139400272

IUPAC(14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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](CCC5C6(CC6)C56CC6)C4=O)nc3N1C2
InChIInChI=1S/C33H42N6O4S/c1-31(2)19-21-5-4-17-34-25-6-3-7-27(35-25)44(42,43)37-29(40)23-9-11-26(36-28(23)39(31)20-21)38-18-12-22(30(38)41)8-10-24-32(13-14-32)33(24)15-16-33/h3,6-7,9,11,21-22,24H,4-5,8,10,12-20H2,1-2H3,(H,34,35)(H,37,40)/t21-,22-/m0/s1
InChIKeySVZMICDKZHCUJL-VXKWHMMOSA-N
MW618.80 g/mol
LogP4.73
Rot. Bonds4

About (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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 139400272) has the molecular formula C33H42N6O4S and a molecular weight of 618.80 g/mol. Its IUPAC name is (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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 CID139400272
Molecular FormulaC33H42N6O4S
Molecular Weight618.80 g/mol
Exact Mass618.30
IUPAC Name(14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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](CCC5C6(CC6)C56CC6)C4=O)nc3N1C2
InChIInChI=1S/C33H42N6O4S/c1-31(2)19-21-5-4-17-34-25-6-3-7-27(35-25)44(42,43)37-29(40)23-9-11-26(36-28(23)39(31)20-21)38-18-12-22(30(38)41)8-10-24-32(13-14-32)33(24)15-16-33/h3,6-7,9,11,21-22,24H,4-5,8,10,12-20H2,1-2H3,(H,34,35)(H,37,40)/t21-,22-/m0/s1
InChIKeySVZMICDKZHCUJL-VXKWHMMOSA-N
XLogP4.73
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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 139400272) is (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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](CCC5C6(CC6)C56CC6)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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 SVZMICDKZHCUJL-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H42N6O4S/c1-31(2)19-21-5-4-17-34-25-6-3-7-27(35-25)44(42,43)37-29(40)23-9-11-26(36-28(23)39(31)20-21)38-18-12-22(30(38)41)8-10-24-32(13-14-32)33(24)15-16-33/h3,6-7,9,11,21-22,24H,4-5,8,10,12-20H2,1-2H3,(H,34,35)(H,37,40)/t21-,22-/m0/s1.
What are the key properties of (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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-dispiro[2.0.24.13]heptan-7-ylethyl)-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 618.80 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[(3S)-3-(2-dispiro[2.0.24.13]heptan-7-ylethyl)-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 139400272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).