3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C23H26N4O6 — CID 22977652

IUPAC3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCCC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C23H26N4O6/c1-2-17(26-22(32)20-16-7-4-3-6-14(16)9-10-24-20)23(33)27-11-5-8-18(27)21(31)25-15(13-28)12-19(29)30/h3-4,6-7,9-10,13,15,17-18H,2,5,8,11-12H2,1H3,(H,25,31)(H,26,32)(H,29,30)
InChIKeyLHVAIUCJQCSAOU-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.89
Rot. Bonds9

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

3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22977652) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22977652
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCCC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C23H26N4O6/c1-2-17(26-22(32)20-16-7-4-3-6-14(16)9-10-24-20)23(33)27-11-5-8-18(27)21(31)25-15(13-28)12-19(29)30/h3-4,6-7,9-10,13,15,17-18H,2,5,8,11-12H2,1H3,(H,25,31)(H,26,32)(H,29,30)
InChIKeyLHVAIUCJQCSAOU-UHFFFAOYSA-N
XLogP0.89
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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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Related Compounds

3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206548
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 162569186
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206384
(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 59044010
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043683
(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 160967659
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22977652) is 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CCC(NC(=O)c1nccc2ccccc12)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is LHVAIUCJQCSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-2-17(26-22(32)20-16-7-4-3-6-14(16)9-10-24-20)23(33)27-11-5-8-18(27)21(31)25-15(13-28)12-19(29)30/h3-4,6-7,9-10,13,15,17-18H,2,5,8,11-12H2,1H3,(H,25,31)(H,26,32)(H,29,30).
What are the key properties of 3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 454.48 g/mol, XLogP of 0.89, 9 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)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22977652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).