(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C21H27N3O6 — CID 54393476

IUPAC(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H27N3O6/c1-13(18(25)24-12-6-10-16(24)20(27)28)22-17(21(29)30)15-9-5-11-23(15)19(26)14-7-3-2-4-8-14/h2-4,7-8,13,15-17,22H,5-6,9-12H2,1H3,(H,27,28)(H,29,30)/t13-,15-,16-,17-/m0/s1
InChIKeyVIHKIBSMMVVAFW-HJWJTTGWSA-N
MW417.46 g/mol
LogP0.80
Rot. Bonds7

About (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54393476) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54393476
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H27N3O6/c1-13(18(25)24-12-6-10-16(24)20(27)28)22-17(21(29)30)15-9-5-11-23(15)19(26)14-7-3-2-4-8-14/h2-4,7-8,13,15-17,22H,5-6,9-12H2,1H3,(H,27,28)(H,29,30)/t13-,15-,16-,17-/m0/s1
InChIKeyVIHKIBSMMVVAFW-HJWJTTGWSA-N
XLogP0.80
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 54393476) is (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VIHKIBSMMVVAFW-HJWJTTGWSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-13(18(25)24-12-6-10-16(24)20(27)28)22-17(21(29)30)15-9-5-11-23(15)19(26)14-7-3-2-4-8-14/h2-4,7-8,13,15-17,22H,5-6,9-12H2,1H3,(H,27,28)(H,29,30)/t13-,15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).