(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H25ClN2O5 — CID 139450301

IUPAC(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CC#N)c(-c2ccc(C(=O)N3C(c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1OC
InChIInChI=1S/C28H25ClN2O5/c1-35-25-15-19(13-14-30)21(16-26(25)36-2)17-7-9-18(10-8-17)27(32)31-23(11-12-24(31)28(33)34)20-5-3-4-6-22(20)29/h3-10,15-16,23-24H,11-13H2,1-2H3,(H,33,34)/t23?,24-/m0/s1
InChIKeyLDETXCXOWOJANJ-CGAIIQECSA-N
MW504.97 g/mol
LogP5.52
Rot. Bonds7

About (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139450301) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID139450301
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CC#N)c(-c2ccc(C(=O)N3C(c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1OC
InChIInChI=1S/C28H25ClN2O5/c1-35-25-15-19(13-14-30)21(16-26(25)36-2)17-7-9-18(10-8-17)27(32)31-23(11-12-24(31)28(33)34)20-5-3-4-6-22(20)29/h3-10,15-16,23-24H,11-13H2,1-2H3,(H,33,34)/t23?,24-/m0/s1
InChIKeyLDETXCXOWOJANJ-CGAIIQECSA-N
XLogP5.52
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 139450301) is (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(CC#N)c(-c2ccc(C(=O)N3C(c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1OC.
What is the InChIKey of (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LDETXCXOWOJANJ-CGAIIQECSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-35-25-15-19(13-14-30)21(16-26(25)36-2)17-7-9-18(10-8-17)27(32)31-23(11-12-24(31)28(33)34)20-5-3-4-6-22(20)29/h3-10,15-16,23-24H,11-13H2,1-2H3,(H,33,34)/t23?,24-/m0/s1.
What are the key properties of (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 504.97 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139450301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).