(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid

C30H52N4O8 — CID 138991676

IUPAC(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O.O=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/2C15H26N2O4/c2*18-14(19)12-6-4-10-16(12)8-2-1-3-9-17-11-5-7-13(17)15(20)21/h2*12-13H,1-11H2,(H,18,19)(H,20,21)/t2*12-,13-/m00/s1
InChIKeyZNRRFAKBVSHILY-PNWPTSOWSA-N
MW596.77 g/mol
LogP2.51
Rot. Bonds16

About (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid (PubChem CID 138991676) has the molecular formula C30H52N4O8 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
PubChem CID138991676
Molecular FormulaC30H52N4O8
Molecular Weight596.77 g/mol
Exact Mass596.38
IUPAC Name(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O.O=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/2C15H26N2O4/c2*18-14(19)12-6-4-10-16(12)8-2-1-3-9-17-11-5-7-13(17)15(20)21/h2*12-13H,1-11H2,(H,18,19)(H,20,21)/t2*12-,13-/m00/s1
InChIKeyZNRRFAKBVSHILY-PNWPTSOWSA-N
XLogP2.51
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
CID 172742310
CID 172742310
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2-carboxylic acid
CID 150619819
1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
CID 65056170
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
(2R)-1-[10-[(2R)-2-carboxypyrrolidin-1-yl]-9,10-dioxodecyl]pyrrolidine-2-carboxylic acid
CID 90757366
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid (CID 138991676) is (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O.O=C(O)[C@@H]1CCCN1CCCCCN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZNRRFAKBVSHILY-PNWPTSOWSA-N. The full InChI is InChI=1S/2C15H26N2O4/c2*18-14(19)12-6-4-10-16(12)8-2-1-3-9-17-11-5-7-13(17)15(20)21/h2*12-13H,1-11H2,(H,18,19)(H,20,21)/t2*12-,13-/m00/s1.
What are the key properties of (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid has a molecular weight of 596.77 g/mol, XLogP of 2.51, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138991676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).