(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid

C29H58N6O6 — CID 175360444

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCN(N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H58N6O6/c1-2-3-4-5-6-7-8-9-10-15-22-35(25(29(40)41)18-19-26(32)36)34-23(16-11-13-20-30)27(37)33-24(28(38)39)17-12-14-21-31/h23-25,34H,2-22,30-31H2,1H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t23-,24-,25-/m0/s1
InChIKeyVNJRQAIIJFXECY-SDHOMARFSA-N
MW586.82 g/mol
LogP2.63
Rot. Bonds29

About (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid (PubChem CID 175360444) has the molecular formula C29H58N6O6 and a molecular weight of 586.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid
PubChem CID175360444
Molecular FormulaC29H58N6O6
Molecular Weight586.82 g/mol
Exact Mass586.44
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCN(N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H58N6O6/c1-2-3-4-5-6-7-8-9-10-15-22-35(25(29(40)41)18-19-26(32)36)34-23(16-11-13-20-30)27(37)33-24(28(38)39)17-12-14-21-31/h23-25,34H,2-22,30-31H2,1H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t23-,24-,25-/m0/s1
InChIKeyVNJRQAIIJFXECY-SDHOMARFSA-N
XLogP2.63
TPSA214.10 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 52.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-5-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoic acid
CID 145455653
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
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid (CID 175360444) is (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCN(N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid?
The InChIKey is VNJRQAIIJFXECY-SDHOMARFSA-N. The full InChI is InChI=1S/C29H58N6O6/c1-2-3-4-5-6-7-8-9-10-15-22-35(25(29(40)41)18-19-26(32)36)34-23(16-11-13-20-30)27(37)33-24(28(38)39)17-12-14-21-31/h23-25,34H,2-22,30-31H2,1H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid has a molecular weight of 586.82 g/mol, XLogP of 2.63, 29 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 175360444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).