[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate

C25H34N4O4 — CID 118235146

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
SMILESNCCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C25H34N4O4/c26-16-14-22(27)25(32)28-17-15-24(31)33-29-23(30)18-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18,26-27H2,(H,28,32)(H,29,30)
InChIKeyDPNHUCGHBQLWQV-UHFFFAOYSA-N
MW454.57 g/mol
LogP1.55
Rot. Bonds13

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate (PubChem CID 118235146) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
PubChem CID118235146
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
SMILESNCCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C25H34N4O4/c26-16-14-22(27)25(32)28-17-15-24(31)33-29-23(30)18-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18,26-27H2,(H,28,32)(H,29,30)
InChIKeyDPNHUCGHBQLWQV-UHFFFAOYSA-N
XLogP1.55
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.55
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-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[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-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
(2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 131743165
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[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
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
CID 147846572
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292
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

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate (CID 118235146) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate is NCCC(N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate?
The InChIKey is DPNHUCGHBQLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c26-16-14-22(27)25(32)28-17-15-24(31)33-29-23(30)18-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18,26-27H2,(H,28,32)(H,29,30).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate has a molecular weight of 454.57 g/mol, XLogP of 1.55, 13 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-(2,4-diaminobutanoylamino)propanoate is sourced from PubChem (CID 118235146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).