formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate

C22H30N2O6 — CID 171339015

IUPACformic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCC(NC(=O)CC2CCc3ccccc32)CC1.O=CO
InChIInChI=1S/C21H28N2O4.CH2O2/c1-27-20(25)13-22-21(26)15-8-10-17(11-9-15)23-19(24)12-16-7-6-14-4-2-3-5-18(14)16;2-1-3/h2-5,15-17H,6-13H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3)
InChIKeyCLNFKZNDOQZWBF-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.77
Rot. Bonds6

About formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate

formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate (PubChem CID 171339015) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate
PubChem CID171339015
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nameformic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCC(NC(=O)CC2CCc3ccccc32)CC1.O=CO
InChIInChI=1S/C21H28N2O4.CH2O2/c1-27-20(25)13-22-21(26)15-8-10-17(11-9-15)23-19(24)12-16-7-6-14-4-2-3-5-18(14)16;2-1-3/h2-5,15-17H,6-13H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3)
InChIKeyCLNFKZNDOQZWBF-UHFFFAOYSA-N
XLogP1.77
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate with MolForge

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Related Compounds

2-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 98348274
N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99955335
2-(2,3-dihydro-1H-inden-1-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 110000645
N-[4-(aminomethyl)cyclohexyl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 170899391
N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 74238551
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
CID 63771406
2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
methyl 2-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]benzoate
CID 86955196
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484467
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547241
N-[2-(cyclopropylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 60668703
N-[2-[[2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 95227390

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate?
The IUPAC name of formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate (CID 171339015) is formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate?
The canonical SMILES for formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1CCC(NC(=O)CC2CCc3ccccc32)CC1.O=CO.
What is the InChIKey of formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate?
The InChIKey is CLNFKZNDOQZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4.CH2O2/c1-27-20(25)13-22-21(26)15-8-10-17(11-9-15)23-19(24)12-16-7-6-14-4-2-3-5-18(14)16;2-1-3/h2-5,15-17H,6-13H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3).
What are the key properties of formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate?
formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate has a molecular weight of 418.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[[4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 171339015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).