2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid

C21H37F3N4O5 — CID 139013681

IUPAC2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2(N(C)C)CCCC(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H36N4O3.C2HF3O2/c1-5-23(12-17(24)25)16-9-15(10-16)21-18(26)20-13-19(22(3)4)8-6-7-14(2)11-19;3-2(4,5)1(6)7/h14-16H,5-13H2,1-4H3,(H,24,25)(H2,20,21,26);(H,6,7)
InChIKeyITIILZFLSKKLQY-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.37
Rot. Bonds8

About 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 139013681) has the molecular formula C21H37F3N4O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID139013681
Molecular FormulaC21H37F3N4O5
Molecular Weight482.54 g/mol
Exact Mass482.27
IUPAC Name2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2(N(C)C)CCCC(C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H36N4O3.C2HF3O2/c1-5-23(12-17(24)25)16-9-15(10-16)21-18(26)20-13-19(22(3)4)8-6-7-14(2)11-19;3-2(4,5)1(6)7/h14-16H,5-13H2,1-4H3,(H,24,25)(H2,20,21,26);(H,6,7)
InChIKeyITIILZFLSKKLQY-UHFFFAOYSA-N
XLogP2.37
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560
2-[ethyl-[3-[(2-hydroxy-1-methylcyclohexyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026326
2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492175
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylpentanamide
CID 61211375

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 139013681) is 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC2(N(C)C)CCCC(C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ITIILZFLSKKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3.C2HF3O2/c1-5-23(12-17(24)25)16-9-15(10-16)21-18(26)20-13-19(22(3)4)8-6-7-14(2)11-19;3-2(4,5)1(6)7/h14-16H,5-13H2,1-4H3,(H,24,25)(H2,20,21,26);(H,6,7).
What are the key properties of 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 482.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(dimethylamino)-3-methylcyclohexyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139013681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).