(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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

C30H38F3N7O4S — CID 139400063

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H38F3N7O4S/c1-28(2)18-20-6-4-14-34-22-7-3-8-24(35-22)45(43,44)37-26(41)21-9-10-23(36-25(21)40(28)19-20)39-17-16-38(27(39)42)15-5-11-29(12-13-29)30(31,32)33/h3,7-10,20H,4-6,11-19H2,1-2H3,(H,34,35)(H,37,41)/t20-/m0/s1
InChIKeyVYFWZCUHNMETRJ-FQEVSTJZSA-N
MW649.74 g/mol
LogP4.77
Rot. Bonds5

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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

(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400063) has the molecular formula C30H38F3N7O4S and a molecular weight of 649.74 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 CID139400063
Molecular FormulaC30H38F3N7O4S
Molecular Weight649.74 g/mol
Exact Mass649.27
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H38F3N7O4S/c1-28(2)18-20-6-4-14-34-22-7-3-8-24(35-22)45(43,44)37-26(41)21-9-10-23(36-25(21)40(28)19-20)39-17-16-38(27(39)42)15-5-11-29(12-13-29)30(31,32)33/h3,7-10,20H,4-6,11-19H2,1-2H3,(H,34,35)(H,37,41)/t20-/m0/s1
InChIKeyVYFWZCUHNMETRJ-FQEVSTJZSA-N
XLogP4.77
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400063) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 VYFWZCUHNMETRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H38F3N7O4S/c1-28(2)18-20-6-4-14-34-22-7-3-8-24(35-22)45(43,44)37-26(41)21-9-10-23(36-25(21)40(28)19-20)39-17-16-38(27(39)42)15-5-11-29(12-13-29)30(31,32)33/h3,7-10,20H,4-6,11-19H2,1-2H3,(H,34,35)(H,37,41)/t20-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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?
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 649.74 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).