3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid

C24H33N5O5 — CID 59099479

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H33N5O5/c30-21(2-1-8-25-24-26-9-10-27-24)29-11-5-16(6-12-29)23(33)28-19(15-22(31)32)17-3-4-20-18(14-17)7-13-34-20/h3-4,14,16,19H,1-2,5-13,15H2,(H,28,33)(H,31,32)(H2,25,26,27)
InChIKeyBIEPYMLNZKBSRE-UHFFFAOYSA-N
MW471.56 g/mol
LogP0.82
Rot. Bonds9

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 59099479) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID59099479
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H33N5O5/c30-21(2-1-8-25-24-26-9-10-27-24)29-11-5-16(6-12-29)23(33)28-19(15-22(31)32)17-3-4-20-18(14-17)7-13-34-20/h3-4,14,16,19H,1-2,5-13,15H2,(H,28,33)(H,31,32)(H2,25,26,27)
InChIKeyBIEPYMLNZKBSRE-UHFFFAOYSA-N
XLogP0.82
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 59099479) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is BIEPYMLNZKBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c30-21(2-1-8-25-24-26-9-10-27-24)29-11-5-16(6-12-29)23(33)28-19(15-22(31)32)17-3-4-20-18(14-17)7-13-34-20/h3-4,14,16,19H,1-2,5-13,15H2,(H,28,33)(H,31,32)(H2,25,26,27).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59099479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).