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

C28H31N3O4 — CID 11730416

IUPACphenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C28H31N3O4/c32-25(20-9-2-1-3-10-20)23-13-7-17-30(23)26(33)21-11-6-12-22(19-21)27(34)31-18-8-14-24(31)28(35)29-15-4-5-16-29/h1-3,6,9-12,19,23-24H,4-5,7-8,13-18H2/t23-,24-/m0/s1
InChIKeyDOISEMCCXBZEJT-ZEQRLZLVSA-N
MW473.57 g/mol
LogP3.40
Rot. Bonds5

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

phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone (PubChem CID 11730416) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
PubChem CID11730416
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namephenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C28H31N3O4/c32-25(20-9-2-1-3-10-20)23-13-7-17-30(23)26(33)21-11-6-12-22(19-21)27(34)31-18-8-14-24(31)28(35)29-15-4-5-16-29/h1-3,6,9-12,19,23-24H,4-5,7-8,13-18H2/t23-,24-/m0/s1
InChIKeyDOISEMCCXBZEJT-ZEQRLZLVSA-N
XLogP3.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
1-phenyl-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]ethane-1,2-dione
CID 10882999
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-phenylbenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511086
{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

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The IUPAC name of phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone (CID 11730416) is phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone is O=C(c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The InChIKey is DOISEMCCXBZEJT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-25(20-9-2-1-3-10-20)23-13-7-17-30(23)26(33)21-11-6-12-22(19-21)27(34)31-18-8-14-24(31)28(35)29-15-4-5-16-29/h1-3,6,9-12,19,23-24H,4-5,7-8,13-18H2/t23-,24-/m0/s1.
What are the key properties of phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11730416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).