(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C19H33N3O5 — CID 14674572

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H33N3O5/c1-13(17(23)22-12-4-7-16(22)19(26)27)21-15(18(24)25)6-3-2-5-14-8-10-20-11-9-14/h13-16,20-21H,2-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1
InChIKeyFUJDYSNUNATWNO-BPUTZDHNSA-N
MW383.49 g/mol
LogP1.05
Rot. Bonds10

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14674572) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14674572
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H33N3O5/c1-13(17(23)22-12-4-7-16(22)19(26)27)21-15(18(24)25)6-3-2-5-14-8-10-20-11-9-14/h13-16,20-21H,2-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1
InChIKeyFUJDYSNUNATWNO-BPUTZDHNSA-N
XLogP1.05
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 14674572) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FUJDYSNUNATWNO-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-13(17(23)22-12-4-7-16(22)19(26)27)21-15(18(24)25)6-3-2-5-14-8-10-20-11-9-14/h13-16,20-21H,2-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 1.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14674572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).