(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide

C26H33ClN2O4 — CID 143959136

IUPAC(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CN4CCC[C@@H]4C(N)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C26H33ClN2O4/c1-2-32-21-8-5-17(6-9-21)12-19-13-18(7-10-23(19)27)25-15-20(30)14-22(33-25)16-29-11-3-4-24(29)26(28)31/h5-10,13,20,22,24-25,30H,2-4,11-12,14-16H2,1H3,(H2,28,31)/t20-,22-,24+,25+/m0/s1
InChIKeyBNPDRUIZBGJZDG-MMTHZHQFSA-N
MW473.01 g/mol
LogP3.86
Rot. Bonds8

About (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 143959136) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID143959136
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CN4CCC[C@@H]4C(N)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C26H33ClN2O4/c1-2-32-21-8-5-17(6-9-21)12-19-13-18(7-10-23(19)27)25-15-20(30)14-22(33-25)16-29-11-3-4-24(29)26(28)31/h5-10,13,20,22,24-25,30H,2-4,11-12,14-16H2,1H3,(H2,28,31)/t20-,22-,24+,25+/m0/s1
InChIKeyBNPDRUIZBGJZDG-MMTHZHQFSA-N
XLogP3.86
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 143959136) is (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide is CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CN4CCC[C@@H]4C(N)=O)O3)ccc2Cl)cc1.
What is the InChIKey of (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BNPDRUIZBGJZDG-MMTHZHQFSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-2-32-21-8-5-17(6-9-21)12-19-13-18(7-10-23(19)27)25-15-20(30)14-22(33-25)16-29-11-3-4-24(29)26(28)31/h5-10,13,20,22,24-25,30H,2-4,11-12,14-16H2,1H3,(H2,28,31)/t20-,22-,24+,25+/m0/s1.
What are the key properties of (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 473.01 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143959136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).