butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)

C26H38N8O8 — CID 69432096

IUPACbutanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)
SMILESN#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.N#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.O=C(O)CCC(=O)O
InChIInChI=1S/2C11H16N4O2.C4H6O4/c2*12-7-11(10(13)17)4-2-6-15(11)9(16)8-3-1-5-14-8;5-3(6)1-2-4(7)8/h2*8,14H,1-6H2,(H2,13,17);1-2H2,(H,5,6)(H,7,8)/t2*8-,11-;/m00./s1
InChIKeyMICCUMZQAHLFEB-BYKGMFKASA-N
MW590.64 g/mol
LogP-1.85
Rot. Bonds7

About butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)

butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide) (PubChem CID 69432096) has the molecular formula C26H38N8O8 and a molecular weight of 590.64 g/mol. Its IUPAC name is butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide).

Molecular Properties

Compound Namebutanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)
PubChem CID69432096
Molecular FormulaC26H38N8O8
Molecular Weight590.64 g/mol
Exact Mass590.28
IUPAC Namebutanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)
SMILESN#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.N#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.O=C(O)CCC(=O)O
InChIInChI=1S/2C11H16N4O2.C4H6O4/c2*12-7-11(10(13)17)4-2-6-15(11)9(16)8-3-1-5-14-8;5-3(6)1-2-4(7)8/h2*8,14H,1-6H2,(H2,13,17);1-2H2,(H,5,6)(H,7,8)/t2*8-,11-;/m00./s1
InChIKeyMICCUMZQAHLFEB-BYKGMFKASA-N
XLogP-1.85
TPSA273.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
2-methyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 103871068
pentanedioic acid;bis(1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)
CID 69430454
(2R)-2-nitro-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175817868
1-azaspiro[3.3]heptan-1-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 130643737
1-(piperidine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975985
[(2R)-azetidin-2-yl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 130719344
2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 70493103
2-methyl-1-[(2R)-piperidine-2-carbonyl]piperidine-2-carboxylic acid
CID 104914695
3-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-2-yl]propanoic acid
CID 103868803
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
2-cyano-1-methylpyrrolidine-2-carboxamide
CID 121227036

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)?
The IUPAC name of butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide) (CID 69432096) is butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide).
What is the SMILES notation for butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)?
The canonical SMILES for butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide) is N#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.N#C[C@]1(C(N)=O)CCCN1C(=O)[C@@H]1CCCN1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)?
The InChIKey is MICCUMZQAHLFEB-BYKGMFKASA-N. The full InChI is InChI=1S/2C11H16N4O2.C4H6O4/c2*12-7-11(10(13)17)4-2-6-15(11)9(16)8-3-1-5-14-8;5-3(6)1-2-4(7)8/h2*8,14H,1-6H2,(H2,13,17);1-2H2,(H,5,6)(H,7,8)/t2*8-,11-;/m00./s1.
What are the key properties of butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)?
butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide) has a molecular weight of 590.64 g/mol, XLogP of -1.85, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide) is sourced from PubChem (CID 69432096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).