2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid

C28H30N2O4 — CID 67438492

IUPAC2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](C(=O)N[C@H](c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-20(22-11-6-3-7-12-22)27(31)29-26(25-13-8-18-30(25)28(32)33)23-14-16-24(17-15-23)34-19-21-9-4-2-5-10-21/h2-7,9-12,14-17,20,25-26H,8,13,18-19H2,1H3,(H,29,31)(H,32,33)/t20-,25?,26+/m0/s1
InChIKeyOZRCLPLKKKGQFW-KDZUSJKDSA-N
MW458.56 g/mol
LogP5.37
Rot. Bonds8

About 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid

2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67438492) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID67438492
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](C(=O)N[C@H](c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-20(22-11-6-3-7-12-22)27(31)29-26(25-13-8-18-30(25)28(32)33)23-14-16-24(17-15-23)34-19-21-9-4-2-5-10-21/h2-7,9-12,14-17,20,25-26H,8,13,18-19H2,1H3,(H,29,31)(H,32,33)/t20-,25?,26+/m0/s1
InChIKeyOZRCLPLKKKGQFW-KDZUSJKDSA-N
XLogP5.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 67438492) is 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid is C[C@H](C(=O)N[C@H](c1ccc(OCc2ccccc2)cc1)C1CCCN1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OZRCLPLKKKGQFW-KDZUSJKDSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20(22-11-6-3-7-12-22)27(31)29-26(25-13-8-18-30(25)28(32)33)23-14-16-24(17-15-23)34-19-21-9-4-2-5-10-21/h2-7,9-12,14-17,20,25-26H,8,13,18-19H2,1H3,(H,29,31)(H,32,33)/t20-,25?,26+/m0/s1.
What are the key properties of 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid?
2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).