[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride

C24H34Cl2N4O4 — CID 118235136

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
SMILESCl.Cl.NCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N4O4.2ClH/c25-17-21(26)24(31)27-15-14-23(30)32-28-22(29)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;;/h1-3,6-7,10-13,21H,4-5,8-9,14-17,25-26H2,(H,27,31)(H,28,29);2*1H
InChIKeyLKHFETVCHMFETO-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.00
Rot. Bonds12

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride (PubChem CID 118235136) has the molecular formula C24H34Cl2N4O4 and a molecular weight of 513.47 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
PubChem CID118235136
Molecular FormulaC24H34Cl2N4O4
Molecular Weight513.47 g/mol
Exact Mass512.20
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
SMILESCl.Cl.NCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N4O4.2ClH/c25-17-21(26)24(31)27-15-14-23(30)32-28-22(29)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;;/h1-3,6-7,10-13,21H,4-5,8-9,14-17,25-26H2,(H,27,31)(H,28,29);2*1H
InChIKeyLKHFETVCHMFETO-UHFFFAOYSA-N
XLogP2.00
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
CID 147846572
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 118235256
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride (CID 118235136) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride is Cl.Cl.NCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride?
The InChIKey is LKHFETVCHMFETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.2ClH/c25-17-21(26)24(31)27-15-14-23(30)32-28-22(29)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;;/h1-3,6-7,10-13,21H,4-5,8-9,14-17,25-26H2,(H,27,31)(H,28,29);2*1H.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride has a molecular weight of 513.47 g/mol, XLogP of 2.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride is sourced from PubChem (CID 118235136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).