6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid

C16H31N5O6 — CID 18411377

IUPAC6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C16H31N5O6/c17-7-3-1-5-10(19)14(24)21-12(9-13(22)23)15(25)20-11(16(26)27)6-2-4-8-18/h10-12H,1-9,17-19H2,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyLMVOVCYVZBBWQB-UHFFFAOYSA-N
MW389.45 g/mol
LogP-1.90
Rot. Bonds15

About 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid

6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid (PubChem CID 18411377) has the molecular formula C16H31N5O6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
PubChem CID18411377
Molecular FormulaC16H31N5O6
Molecular Weight389.45 g/mol
Exact Mass389.23
IUPAC Name6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C16H31N5O6/c17-7-3-1-5-10(19)14(24)21-12(9-13(22)23)15(25)20-11(16(26)27)6-2-4-8-18/h10-12H,1-9,17-19H2,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyLMVOVCYVZBBWQB-UHFFFAOYSA-N
XLogP-1.90
TPSA210.86 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 22697062
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
CID 18222363
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
6-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]hexanoic acid
CID 22653346
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18308469
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18264118
6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 22653326

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid (CID 18411377) is 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid?
The InChIKey is LMVOVCYVZBBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6/c17-7-3-1-5-10(19)14(24)21-12(9-13(22)23)15(25)20-11(16(26)27)6-2-4-8-18/h10-12H,1-9,17-19H2,(H,20,25)(H,21,24)(H,22,23)(H,26,27).
What are the key properties of 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid?
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid has a molecular weight of 389.45 g/mol, XLogP of -1.90, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18411377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).