3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid

C23H26N4O6 — CID 22977658

IUPAC3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C23H26N4O6/c1-14(25-22(32)20-17-7-3-2-6-15(17)9-10-24-20)23(33)27-11-5-4-8-18(27)21(31)26-16(13-28)12-19(29)30/h2-3,6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1H3,(H,25,32)(H,26,31)(H,29,30)
InChIKeyGICVEIYAIHJKFH-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.89
Rot. Bonds8

About 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22977658) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22977658
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C23H26N4O6/c1-14(25-22(32)20-17-7-3-2-6-15(17)9-10-24-20)23(33)27-11-5-4-8-18(27)21(31)26-16(13-28)12-19(29)30/h2-3,6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1H3,(H,25,32)(H,26,31)(H,29,30)
InChIKeyGICVEIYAIHJKFH-UHFFFAOYSA-N
XLogP0.89
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22977658) is 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is GICVEIYAIHJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-14(25-22(32)20-17-7-3-2-6-15(17)9-10-24-20)23(33)27-11-5-4-8-18(27)21(31)26-16(13-28)12-19(29)30/h2-3,6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1H3,(H,25,32)(H,26,31)(H,29,30).
What are the key properties of 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 454.48 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22977658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).