2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C22H33N3O4 — CID 23360225

IUPAC2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESNCCCCCC(=O)NCC1CN(CCCc2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C22H33N3O4/c23-12-6-2-5-11-20(26)24-15-18-16-25(22(29)19(18)14-21(27)28)13-7-10-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16,23H2,(H,24,26)(H,27,28)
InChIKeyCFYJSKVKXLMJIK-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.80
Rot. Bonds13

About 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 23360225) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID23360225
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESNCCCCCC(=O)NCC1CN(CCCc2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C22H33N3O4/c23-12-6-2-5-11-20(26)24-15-18-16-25(22(29)19(18)14-21(27)28)13-7-10-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16,23H2,(H,24,26)(H,27,28)
InChIKeyCFYJSKVKXLMJIK-UHFFFAOYSA-N
XLogP1.80
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 23360225) is 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is NCCCCCC(=O)NCC1CN(CCCc2ccccc2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is CFYJSKVKXLMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c23-12-6-2-5-11-20(26)24-15-18-16-25(22(29)19(18)14-21(27)28)13-7-10-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16,23H2,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 403.52 g/mol, XLogP of 1.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 23360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).