2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C25H28N4O3 — CID 10181237

IUPAC2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKeyRQMPMSIEFFKLGD-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.00
Rot. Bonds9

About 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 10181237) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID10181237
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKeyRQMPMSIEFFKLGD-UHFFFAOYSA-N
XLogP4.00
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 10181237) is 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is RQMPMSIEFFKLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29).
What are the key properties of 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(1H-benzimidazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 10181237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).