(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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

C29H38F3N7O4S — CID 139400286

IUPAC(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC(C)(C)C(F)(F)F)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C29H38F3N7O4S/c1-18-11-12-33-21-7-6-8-23(34-21)44(42,43)36-25(40)20-9-10-22(35-24(20)39-16-19(18)15-28(39,4)5)38-14-13-37(26(38)41)17-27(2,3)29(30,31)32/h6-10,18-19H,11-17H2,1-5H3,(H,33,34)(H,36,40)/t18-,19-/m0/s1
InChIKeyRNLWYQADOXBEJA-OALUTQOASA-N
MW637.73 g/mol
LogP4.48
Rot. Bonds3

About (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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

(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 139400286) has the molecular formula C29H38F3N7O4S and a molecular weight of 637.73 g/mol. Its IUPAC name is (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 CID139400286
Molecular FormulaC29H38F3N7O4S
Molecular Weight637.73 g/mol
Exact Mass637.27
IUPAC Name(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC(C)(C)C(F)(F)F)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C29H38F3N7O4S/c1-18-11-12-33-21-7-6-8-23(34-21)44(42,43)36-25(40)20-9-10-22(35-24(20)39-16-19(18)15-28(39,4)5)38-14-13-37(26(38)41)17-27(2,3)29(30,31)32/h6-10,18-19H,11-17H2,1-5H3,(H,33,34)(H,36,40)/t18-,19-/m0/s1
InChIKeyRNLWYQADOXBEJA-OALUTQOASA-N
XLogP4.48
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 139400286) is (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 C[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC(C)(C)C(F)(F)F)C3=O)nc2N2C[C@@H]1CC2(C)C.
What is the InChIKey of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 RNLWYQADOXBEJA-OALUTQOASA-N. The full InChI is InChI=1S/C29H38F3N7O4S/c1-18-11-12-33-21-7-6-8-23(34-21)44(42,43)36-25(40)20-9-10-22(35-24(20)39-16-19(18)15-28(39,4)5)38-14-13-37(26(38)41)17-27(2,3)29(30,31)32/h6-10,18-19H,11-17H2,1-5H3,(H,33,34)(H,36,40)/t18-,19-/m0/s1.
What are the key properties of (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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?
(14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 637.73 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-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 139400286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).