4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide

C33H50N4O5 — CID 166871839

IUPAC4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)CCC)C3)cc2)CC1C(=O)NCCCC
InChIInChI=1S/C33H50N4O5/c1-4-7-9-10-11-13-30(39)37-22-21-36(24-28(37)31(40)34-19-8-5-2)33(42)26-16-14-25(15-17-26)32(41)35-20-18-27(23-35)29(38)12-6-3/h14-17,27-28H,4-13,18-24H2,1-3H3,(H,34,40)
InChIKeyZPFKTAQMKJDKDX-UHFFFAOYSA-N
MW582.79 g/mol
LogP4.45
Rot. Bonds15

About 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide

4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide (PubChem CID 166871839) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide
PubChem CID166871839
Molecular FormulaC33H50N4O5
Molecular Weight582.79 g/mol
Exact Mass582.38
IUPAC Name4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)CCC)C3)cc2)CC1C(=O)NCCCC
InChIInChI=1S/C33H50N4O5/c1-4-7-9-10-11-13-30(39)37-22-21-36(24-28(37)31(40)34-19-8-5-2)33(42)26-16-14-25(15-17-26)32(41)35-20-18-27(23-35)29(38)12-6-3/h14-17,27-28H,4-13,18-24H2,1-3H3,(H,34,40)
InChIKeyZPFKTAQMKJDKDX-UHFFFAOYSA-N
XLogP4.45
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167356630
(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862312
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
1-(4-methoxybenzoyl)-N-pentylpiperidine-4-carboxamide
CID 113005591
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656
1-[4-(aminomethyl)benzoyl]-N-pentylpiperidine-4-carboxamide
CID 119287815
methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate
CID 167357076
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356482
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide?
The IUPAC name of 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide (CID 166871839) is 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide?
The canonical SMILES for 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide is CCCCCCCC(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)CCC)C3)cc2)CC1C(=O)NCCCC.
What is the InChIKey of 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide?
The InChIKey is ZPFKTAQMKJDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-4-7-9-10-11-13-30(39)37-22-21-36(24-28(37)31(40)34-19-8-5-2)33(42)26-16-14-25(15-17-26)32(41)35-20-18-27(23-35)29(38)12-6-3/h14-17,27-28H,4-13,18-24H2,1-3H3,(H,34,40).
What are the key properties of 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide?
4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide has a molecular weight of 582.79 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide is sourced from PubChem (CID 166871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).