2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid

C16H29N5O7 — CID 18489077

IUPAC2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-9(14(25)21-11(16(27)28)5-6-13(23)24)19-15(26)10(4-2-3-7-17)20-12(22)8-18/h9-11H,2-8,17-18H2,1H3,(H,19,26)(H,20,22)(H,21,25)(H,23,24)(H,27,28)
InChIKeyMWKCORXJUHPJKF-UHFFFAOYSA-N
MW403.44 g/mol
LogP-2.50
Rot. Bonds14

About 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18489077) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
PubChem CID18489077
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-9(14(25)21-11(16(27)28)5-6-13(23)24)19-15(26)10(4-2-3-7-17)20-12(22)8-18/h9-11H,2-8,17-18H2,1H3,(H,19,26)(H,20,22)(H,21,25)(H,23,24)(H,27,28)
InChIKeyMWKCORXJUHPJKF-UHFFFAOYSA-N
XLogP-2.50
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
6-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18232693
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18487120
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 11490917
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18302548
4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 18486954
6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
CID 18478774
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22696997
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 18492238
5-amino-2-[[6-amino-2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 23290697
(2S)-5-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoic acid
CID 145455653
6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid (CID 18489077) is 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is MWKCORXJUHPJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-9(14(25)21-11(16(27)28)5-6-13(23)24)19-15(26)10(4-2-3-7-17)20-12(22)8-18/h9-11H,2-8,17-18H2,1H3,(H,19,26)(H,20,22)(H,21,25)(H,23,24)(H,27,28).
What are the key properties of 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 403.44 g/mol, XLogP of -2.50, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18489077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).