(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid

C25H43NO7 — CID 25058104

IUPAC(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
SMILESCCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20-,21+/m0/s1
InChIKeyNHPBYMFQSUHYPK-UQVNRYHBSA-N
MW469.62 g/mol
LogP4.34
Rot. Bonds15

About (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid

(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid (PubChem CID 25058104) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
PubChem CID25058104
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
SMILESCCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20-,21+/m0/s1
InChIKeyNHPBYMFQSUHYPK-UQVNRYHBSA-N
XLogP4.34
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.34
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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Related Compounds

Tumonoic Acid F
CID 25058103
(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
CID 25058102
Tumonoic Acid H
CID 25058105
Yakushinamide A
CID 132525346
Yakushinamide B
CID 132525348
Tumonoic acid I
CID 25111592
(2S)-1-[(2S,3S,4S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid
CID 162910278
(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
CID 25111591
methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate
CID 132525347
methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate
CID 132525349
2-[(2S)-5-oxo-1-propylpyrrolidine-2-carbonyl]oxyoctanoic acid
CID 54102526
methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate
CID 59038730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid (CID 25058104) is (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid is CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The InChIKey is NHPBYMFQSUHYPK-UQVNRYHBSA-N. The full InChI is InChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid has a molecular weight of 469.62 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid is sourced from PubChem (CID 25058104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).