(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid

C24H28N2O5 — CID 162624757

IUPAC(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CN[C@@H](CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1
InChIKeyWVLQTFUZRYRSBE-HBMCJLEFSA-N
MW424.50 g/mol
LogP2.79
Rot. Bonds9

About (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 162624757) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID162624757
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CN[C@@H](CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1
InChIKeyWVLQTFUZRYRSBE-HBMCJLEFSA-N
XLogP2.79
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid (CID 162624757) is (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CN[C@@H](CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WVLQTFUZRYRSBE-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-5-(4-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162624757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).