(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid

C36H59N3O6 — CID 118327222

IUPAC(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid
SMILESC=C(O)CCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=C)O)cc(C(=O)NCCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C36H59N3O6/c1-28(40)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-34(42)39-32-26-30(29(2)41)25-31(27-32)35(43)38-24-20-19-22-33(37)36(44)45/h25-27,33,40-41H,1-24,37H2,(H,38,43)(H,39,42)(H,44,45)/t33-/m0/s1
InChIKeyYBLKFBLRVLOUGE-XIFFEERXSA-N
MW629.88 g/mol
LogP8.56
Rot. Bonds28

About (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid

(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid (PubChem CID 118327222) has the molecular formula C36H59N3O6 and a molecular weight of 629.88 g/mol. Its IUPAC name is (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid
PubChem CID118327222
Molecular FormulaC36H59N3O6
Molecular Weight629.88 g/mol
Exact Mass629.44
IUPAC Name(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid
SMILESC=C(O)CCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=C)O)cc(C(=O)NCCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C36H59N3O6/c1-28(40)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-34(42)39-32-26-30(29(2)41)25-31(27-32)35(43)38-24-20-19-22-33(37)36(44)45/h25-27,33,40-41H,1-24,37H2,(H,38,43)(H,39,42)(H,44,45)/t33-/m0/s1
InChIKeyYBLKFBLRVLOUGE-XIFFEERXSA-N
XLogP8.56
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 58.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid
CID 176697392
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid (CID 118327222) is (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid is C=C(O)CCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=C)O)cc(C(=O)NCCCC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid?
The InChIKey is YBLKFBLRVLOUGE-XIFFEERXSA-N. The full InChI is InChI=1S/C36H59N3O6/c1-28(40)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-34(42)39-32-26-30(29(2)41)25-31(27-32)35(43)38-24-20-19-22-33(37)36(44)45/h25-27,33,40-41H,1-24,37H2,(H,38,43)(H,39,42)(H,44,45)/t33-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid has a molecular weight of 629.88 g/mol, XLogP of 8.56, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 118327222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).