6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one

C21H32Cl2N4O5 — CID 21125762

IUPAC6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C18H28N4O4.C3H4Cl2O/c1-12(16(23)22-15(18(25)26)9-5-6-10-19)21-17(24)14(20)11-13-7-3-2-4-8-13;4-1-3(6)2-5/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26);1-2H2
InChIKeyPVEPLNLHLFRMNR-UHFFFAOYSA-N
MW491.42 g/mol
LogP0.79
Rot. Bonds13

About 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one

6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one (PubChem CID 21125762) has the molecular formula C21H32Cl2N4O5 and a molecular weight of 491.42 g/mol. Its IUPAC name is 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one.

Molecular Properties

Compound Name6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
PubChem CID21125762
Molecular FormulaC21H32Cl2N4O5
Molecular Weight491.42 g/mol
Exact Mass490.17
IUPAC Name6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C18H28N4O4.C3H4Cl2O/c1-12(16(23)22-15(18(25)26)9-5-6-10-19)21-17(24)14(20)11-13-7-3-2-4-8-13;4-1-3(6)2-5/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26);1-2H2
InChIKeyPVEPLNLHLFRMNR-UHFFFAOYSA-N
XLogP0.79
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one 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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10279918
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10124824
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10235920
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10171112
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721
6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid
CID 19950246
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 46241151
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10145852
2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18741520
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 88726591

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?
The IUPAC name of 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one (CID 21125762) is 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one.
What is the SMILES notation for 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?
The canonical SMILES for 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one is CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.O=C(CCl)CCl.
What is the InChIKey of 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?
The InChIKey is PVEPLNLHLFRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4.C3H4Cl2O/c1-12(16(23)22-15(18(25)26)9-5-6-10-19)21-17(24)14(20)11-13-7-3-2-4-8-13;4-1-3(6)2-5/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26);1-2H2.
What are the key properties of 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?
6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one has a molecular weight of 491.42 g/mol, XLogP of 0.79, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one is sourced from PubChem (CID 21125762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).