(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C22H26N4O3 — CID 11188585

IUPAC(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H26N4O3/c23-15-18-5-3-13-25(18)22(29)19-6-4-14-26(19)21(28)17-9-7-16(8-10-17)20(27)24-11-1-2-12-24/h7-10,18-19H,1-6,11-14H2/t18-,19-/m0/s1
InChIKeyJXTNBDUEYZXOMI-OALUTQOASA-N
MW394.48 g/mol
LogP2.04
Rot. Bonds3

About (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11188585) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11188585
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H26N4O3/c23-15-18-5-3-13-25(18)22(29)19-6-4-14-26(19)21(28)17-9-7-16(8-10-17)20(27)24-11-1-2-12-24/h7-10,18-19H,1-6,11-14H2/t18-,19-/m0/s1
InChIKeyJXTNBDUEYZXOMI-OALUTQOASA-N
XLogP2.04
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[(2R,5S)-5-{[(2S)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}benzamide
CID 11624012
(S)-1-((S)-1-(3-((S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl)benzoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
CID 11071009
(S)-1-{(S)-1-[3-((S)-2-Cyclohexanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 11145576
(R)-1-{(S)-1-[3-((R)-2-Cyclohexanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 44360008
2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
N-[(3S,5S)-5-((S)-2-Cyano-pyrrolidine-1-carbonyl)-pyrrolidin-3-yl]-benzamide
CID 44400535
3-[(2S,4S)-4-(4-cyanobenzoyl)amino-2-pyrrolidinylcarbonyl]-1,3-thiazolidine
CID 44422487
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]benzamide
CID 44560254
{4-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10885135
1-((S)-1-{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidin-2-yl)-ethanone
CID 10960601
(S)-1-{(S)-1-[3-((S)-2-Isobutyryl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 10961598
{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10983495

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11188585) is (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JXTNBDUEYZXOMI-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N4O3/c23-15-18-5-3-13-25(18)22(29)19-6-4-14-26(19)21(28)17-9-7-16(8-10-17)20(27)24-11-1-2-12-24/h7-10,18-19H,1-6,11-14H2/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11188585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).