[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate

C31H38F3N3O4 — CID 10507338

IUPAC[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C29H37N3O2.C2HF3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;3-2(4,5)1(6)7/h1-4,6-9,20,23,26-27H,5,10-19,30H2,(H,31,34);(H,6,7)/t20?,23?,27-;/m0./s1
InChIKeyVVCWSNRRANJSGV-QPNGRYJLSA-N
MW573.66 g/mol
LogP2.51
Rot. Bonds5

About [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate

[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 10507338) has the molecular formula C31H38F3N3O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate
PubChem CID10507338
Molecular FormulaC31H38F3N3O4
Molecular Weight573.66 g/mol
Exact Mass573.28
IUPAC Name[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C29H37N3O2.C2HF3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;3-2(4,5)1(6)7/h1-4,6-9,20,23,26-27H,5,10-19,30H2,(H,31,34);(H,6,7)/t20?,23?,27-;/m0./s1
InChIKeyVVCWSNRRANJSGV-QPNGRYJLSA-N
XLogP2.51
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

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CID 55600518
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CID 55669359
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(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate (CID 10507338) is [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is VVCWSNRRANJSGV-QPNGRYJLSA-N. The full InChI is InChI=1S/C29H37N3O2.C2HF3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;3-2(4,5)1(6)7/h1-4,6-9,20,23,26-27H,5,10-19,30H2,(H,31,34);(H,6,7)/t20?,23?,27-;/m0./s1.
What are the key properties of [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate?
[4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 573.66 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10507338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).