methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C25H35N3O3 — CID 71693168

IUPACmethyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)C(C)C)C=C3C)[nH]c2c1
InChIInChI=1S/C25H35N3O3/c1-14(2)20-10-18(16(5)9-19(20)13-26-24(29)15(3)4)12-23-27-21-8-7-17(25(30)31-6)11-22(21)28-23/h7-9,11,14-15,18-20H,10,12-13H2,1-6H3,(H,26,29)(H,27,28)/t18-,19-,20-/m0/s1
InChIKeyKDMUSDVJOAHKGS-UFYCRDLUSA-N
MW425.57 g/mol
LogP4.52
Rot. Bonds7

About methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 71693168) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID71693168
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Namemethyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)C(C)C)C=C3C)[nH]c2c1
InChIInChI=1S/C25H35N3O3/c1-14(2)20-10-18(16(5)9-19(20)13-26-24(29)15(3)4)12-23-27-21-8-7-17(25(30)31-6)11-22(21)28-23/h7-9,11,14-15,18-20H,10,12-13H2,1-6H3,(H,26,29)(H,27,28)/t18-,19-,20-/m0/s1
InChIKeyKDMUSDVJOAHKGS-UFYCRDLUSA-N
XLogP4.52
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 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) is methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)C(C)C)C=C3C)[nH]c2c1.
What is the InChIKey of methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is KDMUSDVJOAHKGS-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-14(2)20-10-18(16(5)9-19(20)13-26-24(29)15(3)4)12-23-27-21-8-7-17(25(30)31-6)11-22(21)28-23/h7-9,11,14-15,18-20H,10,12-13H2,1-6H3,(H,26,29)(H,27,28)/t18-,19-,20-/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71693168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).