2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C27H36N4O4 — CID 23359662

IUPAC2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESNC(N)=NCCCCCOc1ccc(C2CC(CC(=O)O)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C27H36N4O4/c28-27(29)30-15-5-2-6-17-35-23-13-11-21(12-14-23)24-18-22(19-25(32)33)26(34)31(24)16-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-14,22,24H,2,5-7,10,15-19H2,(H,32,33)(H4,28,29,30)
InChIKeyHLLDKYNPIKSVRW-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.51
Rot. Bonds14

About 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 23359662) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID23359662
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESNC(N)=NCCCCCOc1ccc(C2CC(CC(=O)O)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C27H36N4O4/c28-27(29)30-15-5-2-6-17-35-23-13-11-21(12-14-23)24-18-22(19-25(32)33)26(34)31(24)16-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-14,22,24H,2,5-7,10,15-19H2,(H,32,33)(H4,28,29,30)
InChIKeyHLLDKYNPIKSVRW-UHFFFAOYSA-N
XLogP3.51
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
CID 18462652
2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 70046077
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863910
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
CID 57167448
4-(5-phenylpentoxy)benzamide
CID 142267536
4-(4-phenylbutoxy)benzamide
CID 11963163
2-[(3S,5S)-5-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57090111

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 23359662) is 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is NC(N)=NCCCCCOc1ccc(C2CC(CC(=O)O)C(=O)N2CCCc2ccccc2)cc1.
What is the InChIKey of 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is HLLDKYNPIKSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c28-27(29)30-15-5-2-6-17-35-23-13-11-21(12-14-23)24-18-22(19-25(32)33)26(34)31(24)16-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,11-14,22,24H,2,5-7,10,15-19H2,(H,32,33)(H4,28,29,30).
What are the key properties of 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 23359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).