[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate

C26H42N4O6 — CID 137382095

IUPAC[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
SMILESCC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCCCN1C=O
InChIInChI=1S/C26H42N4O6/c1-18(2)27-24(33)20-10-6-8-14-30(20)25(34)21-12-9-15-29(21)23(32)16-19(3)36-26(35)22-11-5-4-7-13-28(22)17-31/h17-22H,4-16H2,1-3H3,(H,27,33)
InChIKeyKRFDMRHQJSPAIX-UHFFFAOYSA-N
MW506.64 g/mol
LogP1.61
Rot. Bonds8

About [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate

[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate (PubChem CID 137382095) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
PubChem CID137382095
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Name[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
SMILESCC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCCCN1C=O
InChIInChI=1S/C26H42N4O6/c1-18(2)27-24(33)20-10-6-8-14-30(20)25(34)21-12-9-15-29(21)23(32)16-19(3)36-26(35)22-11-5-4-7-13-28(22)17-31/h17-22H,4-16H2,1-3H3,(H,27,33)
InChIKeyKRFDMRHQJSPAIX-UHFFFAOYSA-N
XLogP1.61
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-4-[2-[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate
CID 145150044
[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] formate
CID 137381959
1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 145149997
(2R)-1-[3-(cyclohexanecarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371105
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18490537
3-[(1-butanoylpiperidine-2-carbonyl)amino]butanoic acid
CID 119221180
1-(1-methylpyrrolidine-2-carbonyl)-N-(1-oxopropan-2-yl)piperidine-2-carboxamide
CID 167146705
ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene
CID 144801382
[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 145029802
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
CID 166813009
1-(cyclopropanecarbonyl)-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 43427876

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate?
The IUPAC name of [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate (CID 137382095) is [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate.
What is the SMILES notation for [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate?
The canonical SMILES for [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate is CC(C)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCCCN1C=O.
What is the InChIKey of [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate?
The InChIKey is KRFDMRHQJSPAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-18(2)27-24(33)20-10-6-8-14-30(20)25(34)21-12-9-15-29(21)23(32)16-19(3)36-26(35)22-11-5-4-7-13-28(22)17-31/h17-22H,4-16H2,1-3H3,(H,27,33).
What are the key properties of [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate?
[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate is sourced from PubChem (CID 137382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).