(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H31NO5S — CID 5275438

IUPAC(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCCCCCCC(=O)N1[C@@H](c2cccs2)[C@@H](C(=O)O)C[C@@]1(CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO5S/c1-4-5-6-7-10-17(23)22-18(16-9-8-11-28-16)15(19(24)25)13-21(22,20(26)27)12-14(2)3/h8-9,11,14-15,18H,4-7,10,12-13H2,1-3H3,(H,24,25)(H,26,27)/t15-,18+,21-/m0/s1
InChIKeyGWBIFQYYLDUJAF-KLHJMIIUSA-N
MW409.55 g/mol
LogP4.56
Rot. Bonds10

About (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275438) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275438
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCCCCCCC(=O)N1[C@@H](c2cccs2)[C@@H](C(=O)O)C[C@@]1(CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO5S/c1-4-5-6-7-10-17(23)22-18(16-9-8-11-28-16)15(19(24)25)13-21(22,20(26)27)12-14(2)3/h8-9,11,14-15,18H,4-7,10,12-13H2,1-3H3,(H,24,25)(H,26,27)/t15-,18+,21-/m0/s1
InChIKeyGWBIFQYYLDUJAF-KLHJMIIUSA-N
XLogP4.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
CID 54587395
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
(2S,4S,5R)-1-(4-chlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275431
(2S,4S,5R)-1-benzoyl-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275430
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(2-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275434
(2S,4R,5S)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390075
(2R,3S,5S)-5-methoxycarbonyl-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432011
(2S,4S,5R)-4-methoxycarbonyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432013

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275438) is (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is CCCCCCC(=O)N1[C@@H](c2cccs2)[C@@H](C(=O)O)C[C@@]1(CC(C)C)C(=O)O.
What is the InChIKey of (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is GWBIFQYYLDUJAF-KLHJMIIUSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-4-5-6-7-10-17(23)22-18(16-9-8-11-28-16)15(19(24)25)13-21(22,20(26)27)12-14(2)3/h8-9,11,14-15,18H,4-7,10,12-13H2,1-3H3,(H,24,25)(H,26,27)/t15-,18+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 409.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-heptanoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).