1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H35N3O5 — CID 13389797

IUPAC1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H35N3O5/c1-2-31-23(30)19(14-13-17-9-4-3-5-10-17)25-18(11-6-7-15-24)21(27)26-16-8-12-20(26)22(28)29/h3-5,9-10,18-20,25H,2,6-8,11-16,24H2,1H3,(H,28,29)
InChIKeyAWWHRFHKCVLCJX-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.71
Rot. Bonds13

About 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13389797) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13389797
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H35N3O5/c1-2-31-23(30)19(14-13-17-9-4-3-5-10-17)25-18(11-6-7-15-24)21(27)26-16-8-12-20(26)22(28)29/h3-5,9-10,18-20,25H,2,6-8,11-16,24H2,1H3,(H,28,29)
InChIKeyAWWHRFHKCVLCJX-UHFFFAOYSA-N
XLogP1.71
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 13389797) is 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AWWHRFHKCVLCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-2-31-23(30)19(14-13-17-9-4-3-5-10-17)25-18(11-6-7-15-24)21(27)26-16-8-12-20(26)22(28)29/h3-5,9-10,18-20,25H,2,6-8,11-16,24H2,1H3,(H,28,29).
What are the key properties of 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 1.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).