4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

C23H30FN3O3 — CID 78150158

IUPAC4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
SMILESCC1=CC(CNC(=O)CCC(=O)O)C(C(C)C)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H30FN3O3/c1-13(2)18-9-15(10-21-26-19-5-4-17(24)11-20(19)27-21)14(3)8-16(18)12-25-22(28)6-7-23(29)30/h4-5,8,11,13,15-16,18H,6-7,9-10,12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyWWVIWQQMQIFPHS-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.08
Rot. Bonds8

About 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (PubChem CID 78150158) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
PubChem CID78150158
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
SMILESCC1=CC(CNC(=O)CCC(=O)O)C(C(C)C)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H30FN3O3/c1-13(2)18-9-15(10-21-26-19-5-4-17(24)11-20(19)27-21)14(3)8-16(18)12-25-22(28)6-7-23(29)30/h4-5,8,11,13,15-16,18H,6-7,9-10,12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyWWVIWQQMQIFPHS-UHFFFAOYSA-N
XLogP4.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 71693052
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105
5-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 78150241
5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 71693206
2-ethyl-N-[[3-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150078
4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 162836548
methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150227
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693168
N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 78150061
2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 163097487
methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693171
methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150215

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (CID 78150158) is 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is CC1=CC(CNC(=O)CCC(=O)O)C(C(C)C)CC1Cc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is WWVIWQQMQIFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-13(2)18-9-15(10-21-26-19-5-4-17(24)11-20(19)27-21)14(3)8-16(18)12-25-22(28)6-7-23(29)30/h4-5,8,11,13,15-16,18H,6-7,9-10,12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 78150158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).