(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C28H34N4O4 — CID 11071009

IUPAC(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIInChI=1S/C28H34N4O4/c29-18-22-11-4-14-30(22)28(36)24-13-6-16-32(24)27(35)21-10-3-9-20(17-21)26(34)31-15-5-12-23(31)25(33)19-7-1-2-8-19/h3,9-10,17,19,22-24H,1-2,4-8,11-16H2/t22-,23-,24-/m0/s1
InChIKeyABZCWEMXIOFRPH-HJOGWXRNSA-N
MW490.60 g/mol
LogP3.17
Rot. Bonds5

About (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11071009) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11071009
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIInChI=1S/C28H34N4O4/c29-18-22-11-4-14-30(22)28(36)24-13-6-16-32(24)27(35)21-10-3-9-20(17-21)26(34)31-15-5-12-23(31)25(33)19-7-1-2-8-19/h3,9-10,17,19,22-24H,1-2,4-8,11-16H2/t22-,23-,24-/m0/s1
InChIKeyABZCWEMXIOFRPH-HJOGWXRNSA-N
XLogP3.17
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-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
{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
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
(S)-1-{(S)-1-[3-((S)-2-Acetyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 10993820

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11071009) is (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is ABZCWEMXIOFRPH-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H34N4O4/c29-18-22-11-4-14-30(22)28(36)24-13-6-16-32(24)27(35)21-10-3-9-20(17-21)26(34)31-15-5-12-23(31)25(33)19-7-1-2-8-19/h3,9-10,17,19,22-24H,1-2,4-8,11-16H2/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 490.60 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclopentanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).