2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide

C17H26N4O3 — CID 23276388

IUPAC2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C17H26N4O3/c1-12(22)20-15(11-13-7-3-2-4-8-13)17(24)21-14(16(19)23)9-5-6-10-18/h2-4,7-8,14-15H,5-6,9-11,18H2,1H3,(H2,19,23)(H,20,22)(H,21,24)
InChIKeyKHLCZZFKCNCKJQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.17
Rot. Bonds10

About 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide

2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide (PubChem CID 23276388) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide.

Molecular Properties

Compound Name2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
PubChem CID23276388
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C17H26N4O3/c1-12(22)20-15(11-13-7-3-2-4-8-13)17(24)21-14(16(19)23)9-5-6-10-18/h2-4,7-8,14-15H,5-6,9-11,18H2,1H3,(H2,19,23)(H,20,22)(H,21,24)
InChIKeyKHLCZZFKCNCKJQ-UHFFFAOYSA-N
XLogP-0.17
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
CID 166628472
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
CID 89061601
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 71613099
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanamide
CID 171351305
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide?
The IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide (CID 23276388) is 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide.
What is the SMILES notation for 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide?
The canonical SMILES for 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide is CC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O.
What is the InChIKey of 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide?
The InChIKey is KHLCZZFKCNCKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12(22)20-15(11-13-7-3-2-4-8-13)17(24)21-14(16(19)23)9-5-6-10-18/h2-4,7-8,14-15H,5-6,9-11,18H2,1H3,(H2,19,23)(H,20,22)(H,21,24).
What are the key properties of 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide?
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide has a molecular weight of 334.42 g/mol, XLogP of -0.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide is sourced from PubChem (CID 23276388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).