1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone

C23H29N3O4 — CID 10960601

IUPAC1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C23H29N3O4/c1-16(27)19-9-5-13-25(19)21(28)17-7-4-8-18(15-17)22(29)26-14-6-10-20(26)23(30)24-11-2-3-12-24/h4,7-8,15,19-20H,2-3,5-6,9-14H2,1H3/t19-,20-/m0/s1
InChIKeyOAVWFSWJTUWCRV-PMACEKPBSA-N
MW411.50 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone

1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone (PubChem CID 10960601) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone
PubChem CID10960601
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C23H29N3O4/c1-16(27)19-9-5-13-25(19)21(28)17-7-4-8-18(15-17)22(29)26-14-6-10-20(26)23(30)24-11-2-3-12-24/h4,7-8,15,19-20H,2-3,5-6,9-14H2,1H3/t19-,20-/m0/s1
InChIKeyOAVWFSWJTUWCRV-PMACEKPBSA-N
XLogP2.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-1-[(S)-1-((S)-1-{3-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidine-2-carbonyl)-pyrrolidin-2-yl]-ethanone
CID 10875058
(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
1-((S)-1-{(S)-1-[3-((S)-2-Cyclopentanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidin-2-yl)-2-hydroxy-ethanone
CID 11763104
1-((R)-1-{(S)-1-[3-((R)-2-Cyclopentanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidin-2-yl)-2-hydroxy-ethanone
CID 44359989
(R)-1-{(S)-1-[3-((R)-2-Cyclohexanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 44360008
2-Hydroxy-1-[1-(1-{3-[2-(pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidine-2-carbonyl)-pyrrolidin-2-yl]-ethanone
CID 44360531
2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
(S)-2-(3-oxo-3-(2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)propyl)isoindoline-1,3-dione
CID 25155839
{4-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-methanone
CID 10885135
4-((S)-1-{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidine-2-carbonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 10897180
(S)-1-{(S)-1-[3-((S)-2-Isobutyryl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 10961598

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone (CID 10960601) is 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone?
The InChIKey is OAVWFSWJTUWCRV-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(27)19-9-5-13-25(19)21(28)17-7-4-8-18(15-17)22(29)26-14-6-10-20(26)23(30)24-11-2-3-12-24/h4,7-8,15,19-20H,2-3,5-6,9-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone?
1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone has a molecular weight of 411.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 10960601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).