(14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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
C32H44N6O4S — CID 139400094
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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(CC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CCCCC1
InChIInChI=1S/C32H44N6O4S/c1-31(2)19-22-9-8-17-33-25-10-7-11-27(34-25)43(41,42)36-29(39)24-12-13-26(35-28(24)38(31)21-22)37-18-14-23(30(37)40)20-32(3)15-5-4-6-16-32/h7,10-13,22-23H,4-6,8-9,14-21H2,1-3H3,(H,33,34)(H,36,39)/t22-,23?/m0/s1
InChIKeyZPFRNINBRXVHCH-NQCNTLBGSA-N
MW608.81 g/mol
LogP5.12
Rot. Bonds3
About (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 139400094) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 | 139400094 |
| Molecular Formula | C32H44N6O4S |
| Molecular Weight | 608.81 g/mol |
| Exact Mass | 608.31 |
| IUPAC Name | (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 |
| SMILES | CC1(CC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CCCCC1 |
| InChI | InChI=1S/C32H44N6O4S/c1-31(2)19-22-9-8-17-33-25-10-7-11-27(34-25)43(41,42)36-29(39)24-12-13-26(35-28(24)38(31)21-22)37-18-14-23(30(37)40)20-32(3)15-5-4-6-16-32/h7,10-13,22-23H,4-6,8-9,14-21H2,1-3H3,(H,33,34)(H,36,39)/t22-,23?/m0/s1 |
| InChIKey | ZPFRNINBRXVHCH-NQCNTLBGSA-N |
| XLogP | 5.12 |
| TPSA | 124.60 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 608.81 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 139400094) is (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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(CC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CCCCC1.
What is the InChIKey of (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 ZPFRNINBRXVHCH-NQCNTLBGSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-31(2)19-22-9-8-17-33-25-10-7-11-27(34-25)43(41,42)36-29(39)24-12-13-26(35-28(24)38(31)21-22)37-18-14-23(30(37)40)20-32(3)15-5-4-6-16-32/h7,10-13,22-23H,4-6,8-9,14-21H2,1-3H3,(H,33,34)(H,36,39)/t22-,23?/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 608.81 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-8-[3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl]-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 139400094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139400094 — identifiers, structure, computed properties (public domain)
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