(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione

C26H29ClN2O5 — CID 123702013

IUPAC(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione
SMILESO=C(CCc1ccc(N2CCCC2=O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H29ClN2O5/c27-19-5-1-4-18(16-19)21-6-2-15-29(21)26(34)25(33)24(32)22(30)13-10-17-8-11-20(12-9-17)28-14-3-7-23(28)31/h1,4-5,8-9,11-12,16,21,24-25,32-33H,2-3,6-7,10,13-15H2/t21?,24-,25+/m0/s1
InChIKeyZHAGEAGXIDQOHA-DYCCLRLQSA-N
MW484.98 g/mol
LogP3.05
Rot. Bonds8

About (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione

(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione (PubChem CID 123702013) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione
PubChem CID123702013
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione
SMILESO=C(CCc1ccc(N2CCCC2=O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H29ClN2O5/c27-19-5-1-4-18(16-19)21-6-2-15-29(21)26(34)25(33)24(32)22(30)13-10-17-8-11-20(12-9-17)28-14-3-7-23(28)31/h1,4-5,8-9,11-12,16,21,24-25,32-33H,2-3,6-7,10,13-15H2/t21?,24-,25+/m0/s1
InChIKeyZHAGEAGXIDQOHA-DYCCLRLQSA-N
XLogP3.05
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione?
The IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione (CID 123702013) is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione.
What is the SMILES notation for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione?
The canonical SMILES for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione is O=C(CCc1ccc(N2CCCC2=O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione?
The InChIKey is ZHAGEAGXIDQOHA-DYCCLRLQSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c27-19-5-1-4-18(16-19)21-6-2-15-29(21)26(34)25(33)24(32)22(30)13-10-17-8-11-20(12-9-17)28-14-3-7-23(28)31/h1,4-5,8-9,11-12,16,21,24-25,32-33H,2-3,6-7,10,13-15H2/t21?,24-,25+/m0/s1.
What are the key properties of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione?
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione has a molecular weight of 484.98 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione is sourced from PubChem (CID 123702013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).