1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

C22H30N2O6 — CID 12854268

IUPAC1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyTVAXYPNXLWJUKU-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.55
Rot. Bonds11

About 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12854268) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12854268
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyTVAXYPNXLWJUKU-UHFFFAOYSA-N
XLogP2.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (CID 12854268) is 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is CCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TVAXYPNXLWJUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12854268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).