2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid

C17H33N5O6 — CID 175384672

IUPAC2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid
SMILESNCCCNCCCCN(C(=O)CCC(N)C(=O)O)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H33N5O6/c18-8-3-10-21-9-1-2-11-22(14(23)6-4-12(19)16(25)26)15(24)7-5-13(20)17(27)28/h12-13,21H,1-11,18-20H2,(H,25,26)(H,27,28)
InChIKeyISYVXKSICWOVCU-UHFFFAOYSA-N
MW403.48 g/mol
LogP-1.56
Rot. Bonds16

About 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid

2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 175384672) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid
PubChem CID175384672
Molecular FormulaC17H33N5O6
Molecular Weight403.48 g/mol
Exact Mass403.24
IUPAC Name2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid
SMILESNCCCNCCCCN(C(=O)CCC(N)C(=O)O)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H33N5O6/c18-8-3-10-21-9-1-2-11-22(14(23)6-4-12(19)16(25)26)15(24)7-5-13(20)17(27)28/h12-13,21H,1-11,18-20H2,(H,25,26)(H,27,28)
InChIKeyISYVXKSICWOVCU-UHFFFAOYSA-N
XLogP-1.56
TPSA202.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91539145
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
2-aminopentanedioic acid;2,5-diaminopentanoic acid
CID 22007993
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973
zinc 2,5-diaminopentanoic acid
CID 56838280
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid (CID 175384672) is 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid is NCCCNCCCCN(C(=O)CCC(N)C(=O)O)C(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid?
The InChIKey is ISYVXKSICWOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c18-8-3-10-21-9-1-2-11-22(14(23)6-4-12(19)16(25)26)15(24)7-5-13(20)17(27)28/h12-13,21H,1-11,18-20H2,(H,25,26)(H,27,28).
What are the key properties of 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid?
2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 403.48 g/mol, XLogP of -1.56, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175384672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).