4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide

C25H50N4O5 — CID 157140261

IUPAC4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide
SMILESCCCCCNC(=O)C(CC(=O)O)NCCC.CCCCCNC(=O)CC(NCCC)C(C)=O
InChIInChI=1S/C13H26N2O2.C12H24N2O3/c1-4-6-7-9-15-13(17)10-12(11(3)16)14-8-5-2;1-3-5-6-8-14-12(17)10(9-11(15)16)13-7-4-2/h12,14H,4-10H2,1-3H3,(H,15,17);10,13H,3-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyAKCMPDSVGFWGQL-UHFFFAOYSA-N
MW486.70 g/mol
LogP2.78
Rot. Bonds20

About 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide

4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide (PubChem CID 157140261) has the molecular formula C25H50N4O5 and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide.

Molecular Properties

Compound Name4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide
PubChem CID157140261
Molecular FormulaC25H50N4O5
Molecular Weight486.70 g/mol
Exact Mass486.38
IUPAC Name4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide
SMILESCCCCCNC(=O)C(CC(=O)O)NCCC.CCCCCNC(=O)CC(NCCC)C(C)=O
InChIInChI=1S/C13H26N2O2.C12H24N2O3/c1-4-6-7-9-15-13(17)10-12(11(3)16)14-8-5-2;1-3-5-6-8-14-12(17)10(9-11(15)16)13-7-4-2/h12,14H,4-10H2,1-3H3,(H,15,17);10,13H,3-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyAKCMPDSVGFWGQL-UHFFFAOYSA-N
XLogP2.78
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dipropyl-2-(propylamino)butanediamide
CID 90878488
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
2-(decylamino)butanedioic acid
CID 11162902
N,N'-bis(6-aminohexyl)-2-(6-aminohexylamino)butanediamide
CID 19920859
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
ethyl 4-oxo-3-(pentylamino)pentanoate
CID 82322145
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide?
The IUPAC name of 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide (CID 157140261) is 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide.
What is the SMILES notation for 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide?
The canonical SMILES for 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide is CCCCCNC(=O)C(CC(=O)O)NCCC.CCCCCNC(=O)CC(NCCC)C(C)=O.
What is the InChIKey of 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide?
The InChIKey is AKCMPDSVGFWGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C12H24N2O3/c1-4-6-7-9-15-13(17)10-12(11(3)16)14-8-5-2;1-3-5-6-8-14-12(17)10(9-11(15)16)13-7-4-2/h12,14H,4-10H2,1-3H3,(H,15,17);10,13H,3-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide?
4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide has a molecular weight of 486.70 g/mol, XLogP of 2.78, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(pentylamino)-3-(propylamino)butanoic acid;4-oxo-N-pentyl-3-(propylamino)pentanamide is sourced from PubChem (CID 157140261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).