(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid

C24H34N2O5 — CID 14103070

IUPAC(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-21,25H,3,6-7,10-15H2,1H3,(H,28,29)(H,30,31)/t16-,19-,20-,21-/m0/s1
InChIKeyXIDKYOYUSIBSHS-FIRPJDEBSA-N
MW430.55 g/mol
LogP2.93
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid (PubChem CID 14103070) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
PubChem CID14103070
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-21,25H,3,6-7,10-15H2,1H3,(H,28,29)(H,30,31)/t16-,19-,20-,21-/m0/s1
InChIKeyXIDKYOYUSIBSHS-FIRPJDEBSA-N
XLogP2.93
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid (CID 14103070) is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The InChIKey is XIDKYOYUSIBSHS-FIRPJDEBSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-21,25H,3,6-7,10-15H2,1H3,(H,28,29)(H,30,31)/t16-,19-,20-,21-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).