(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid

C26H45NO7 — CID 25058105

IUPAC(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid
SMILESCCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1
InChIKeyXZDDLHQSVWZOPD-MYGLTJDJSA-N
MW483.65 g/mol
LogP4.58
Rot. Bonds15

About (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid

(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid (PubChem CID 25058105) has the molecular formula C26H45NO7 and a molecular weight of 483.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid
PubChem CID25058105
Molecular FormulaC26H45NO7
Molecular Weight483.65 g/mol
Exact Mass483.32
IUPAC Name(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid
SMILESCCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1
InChIKeyXZDDLHQSVWZOPD-MYGLTJDJSA-N
XLogP4.58
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid (CID 25058105) is (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid is CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid?
The InChIKey is XZDDLHQSVWZOPD-MYGLTJDJSA-N. The full InChI is InChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid?
(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid has a molecular weight of 483.65 g/mol, XLogP of 4.58, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid is sourced from PubChem (CID 25058105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).