[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate

C26H38N2O6 — CID 122385860

IUPAC[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
SMILESCCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O
InChIInChI=1S/C26H38N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-11,14,16,18-19,21,23,29-30H,2-8,12-13,15,17H2,1H3,(H2,27,31)/t19-,21+,23-/m1/s1
InChIKeyHDPPSWUQDQXSJU-UNWVZKJWSA-N
MW474.60 g/mol
LogP3.80
Rot. Bonds15

About [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate

[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate (PubChem CID 122385860) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Name[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
PubChem CID122385860
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
SMILESCCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O
InChIInChI=1S/C26H38N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-11,14,16,18-19,21,23,29-30H,2-8,12-13,15,17H2,1H3,(H2,27,31)/t19-,21+,23-/m1/s1
InChIKeyHDPPSWUQDQXSJU-UNWVZKJWSA-N
XLogP3.80
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate (CID 122385860) is [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate is CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O.
What is the InChIKey of [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is HDPPSWUQDQXSJU-UNWVZKJWSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-11,14,16,18-19,21,23,29-30H,2-8,12-13,15,17H2,1H3,(H2,27,31)/t19-,21+,23-/m1/s1.
What are the key properties of [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate?
[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 122385860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).