N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride

C19H31Cl2FN4O3 — CID 131865494

IUPACN-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)CF.Cl.Cl
InChIInChI=1S/C19H29FN4O3.2ClH/c1-13(22)18(26)24-16(11-14-7-3-2-4-8-14)19(27)23-15(17(25)12-20)9-5-6-10-21;;/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,27)(H,24,26);2*1H
InChIKeyOPOZBNXNDHXCAT-UHFFFAOYSA-N
MW453.39 g/mol
LogP1.06
Rot. Bonds12

About N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride

N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride (PubChem CID 131865494) has the molecular formula C19H31Cl2FN4O3 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
PubChem CID131865494
Molecular FormulaC19H31Cl2FN4O3
Molecular Weight453.39 g/mol
Exact Mass452.18
IUPAC NameN-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)CF.Cl.Cl
InChIInChI=1S/C19H29FN4O3.2ClH/c1-13(22)18(26)24-16(11-14-7-3-2-4-8-14)19(27)23-15(17(25)12-20)9-5-6-10-21;;/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,27)(H,24,26);2*1H
InChIKeyOPOZBNXNDHXCAT-UHFFFAOYSA-N
XLogP1.06
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride 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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175965374
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
2-[[2-[[2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175340106
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18237093

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride?
The IUPAC name of N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride (CID 131865494) is N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)CF.Cl.Cl.
What is the InChIKey of N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride?
The InChIKey is OPOZBNXNDHXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3.2ClH/c1-13(22)18(26)24-16(11-14-7-3-2-4-8-14)19(27)23-15(17(25)12-20)9-5-6-10-21;;/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,27)(H,24,26);2*1H.
What are the key properties of N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride?
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride has a molecular weight of 453.39 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 131865494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).