(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

C26H40N2O6 — CID 122380159

IUPAC(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCC(CCCCCC(O)C(N)=O)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C26H40N2O6/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/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19?,21-,23?/m0/s1
InChIKeyWMHMGPUINRVYES-SWCONJRYSA-N
MW476.61 g/mol
LogP3.68
Rot. Bonds15

About (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 122380159) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID122380159
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCC(CCCCCC(O)C(N)=O)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C26H40N2O6/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/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19?,21-,23?/m0/s1
InChIKeyWMHMGPUINRVYES-SWCONJRYSA-N
XLogP3.68
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.68
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 (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate (CID 122380159) is (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate is CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O.
What is the InChIKey of (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is WMHMGPUINRVYES-SWCONJRYSA-N. The full InChI is InChI=1S/C26H40N2O6/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/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19?,21-,23?/m0/s1.
What are the key properties of (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate?
(14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 3.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 122380159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).