(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

C21H25N3O4 — CID 67793475

IUPAC(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C21H25N3O4/c1-2-3-6-11-24-13-17(20(26)27)18(19(24)25)23-21(28)22-16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17-18H,2-3,6,11,13H2,1H3,(H,26,27)(H2,22,23,28)/t17-,18-/m1/s1
InChIKeyJLOGJEPBQJABAK-QZTJIDSGSA-N
MW383.45 g/mol
LogP3.06
Rot. Bonds7

About (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (PubChem CID 67793475) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
PubChem CID67793475
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C21H25N3O4/c1-2-3-6-11-24-13-17(20(26)27)18(19(24)25)23-21(28)22-16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17-18H,2-3,6,11,13H2,1H3,(H,26,27)(H2,22,23,28)/t17-,18-/m1/s1
InChIKeyJLOGJEPBQJABAK-QZTJIDSGSA-N
XLogP3.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (CID 67793475) is (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is CCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc3ccccc3c2)C1=O.
What is the InChIKey of (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is JLOGJEPBQJABAK-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-3-6-11-24-13-17(20(26)27)18(19(24)25)23-21(28)22-16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17-18H,2-3,6,11,13H2,1H3,(H,26,27)(H2,22,23,28)/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67793475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).