3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid

C23H35N3O4 — CID 57170632

IUPAC3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
SMILESNCCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C23H35N3O4/c24-14-6-2-5-11-21(27)25-17-20-16-19(12-13-22(28)29)23(30)26(20)15-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17,24H2,(H,25,27)(H,28,29)/t19-,20+/m1/s1
InChIKeyLIGHMLMZPFNGMB-UXHICEINSA-N
MW417.55 g/mol
LogP2.34
Rot. Bonds14

About 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid

3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 57170632) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
PubChem CID57170632
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
SMILESNCCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C23H35N3O4/c24-14-6-2-5-11-21(27)25-17-20-16-19(12-13-22(28)29)23(30)26(20)15-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17,24H2,(H,25,27)(H,28,29)/t19-,20+/m1/s1
InChIKeyLIGHMLMZPFNGMB-UXHICEINSA-N
XLogP2.34
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid (CID 57170632) is 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid is NCCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1.
What is the InChIKey of 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is LIGHMLMZPFNGMB-UXHICEINSA-N. The full InChI is InChI=1S/C23H35N3O4/c24-14-6-2-5-11-21(27)25-17-20-16-19(12-13-22(28)29)23(30)26(20)15-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17,24H2,(H,25,27)(H,28,29)/t19-,20+/m1/s1.
What are the key properties of 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 417.55 g/mol, XLogP of 2.34, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 57170632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).