(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C29H27NO7 — CID 10553480

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C29H27NO7/c1-19(21-12-14-23(15-13-21)37-22-10-6-3-7-11-22)25-17-30(27(28(33)34)24(25)16-26(31)32)29(35)36-18-20-8-4-2-5-9-20/h2-15,24-25,27H,1,16-18H2,(H,31,32)(H,33,34)/t24-,25+,27-/m0/s1
InChIKeyFGNQWQJFLJLCLR-WEWMWRJBSA-N
MW501.54 g/mol
LogP5.30
Rot. Bonds9

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 10553480) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID10553480
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C29H27NO7/c1-19(21-12-14-23(15-13-21)37-22-10-6-3-7-11-22)25-17-30(27(28(33)34)24(25)16-26(31)32)29(35)36-18-20-8-4-2-5-9-20/h2-15,24-25,27H,1,16-18H2,(H,31,32)(H,33,34)/t24-,25+,27-/m0/s1
InChIKeyFGNQWQJFLJLCLR-WEWMWRJBSA-N
XLogP5.30
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 10553480) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is FGNQWQJFLJLCLR-WEWMWRJBSA-N. The full InChI is InChI=1S/C29H27NO7/c1-19(21-12-14-23(15-13-21)37-22-10-6-3-7-11-22)25-17-30(27(28(33)34)24(25)16-26(31)32)29(35)36-18-20-8-4-2-5-9-20/h2-15,24-25,27H,1,16-18H2,(H,31,32)(H,33,34)/t24-,25+,27-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).