3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

C32H37N3O3 — CID 23761663

IUPAC3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESNc1cc(-c2cccc(CN(CCC(=O)O)C(=O)C3CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H37N3O3/c33-29-21-28(11-12-30(29)34-16-13-24(14-17-34)19-23-5-2-1-3-6-23)27-8-4-7-25(20-27)22-35(18-15-31(36)37)32(38)26-9-10-26/h1-8,11-12,20-21,24,26H,9-10,13-19,22,33H2,(H,36,37)
InChIKeyIKCVDICXRZQGRU-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.61
Rot. Bonds10

About 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (PubChem CID 23761663) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
PubChem CID23761663
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESNc1cc(-c2cccc(CN(CCC(=O)O)C(=O)C3CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H37N3O3/c33-29-21-28(11-12-30(29)34-16-13-24(14-17-34)19-23-5-2-1-3-6-23)27-8-4-7-25(20-27)22-35(18-15-31(36)37)32(38)26-9-10-26/h1-8,11-12,20-21,24,26H,9-10,13-19,22,33H2,(H,36,37)
InChIKeyIKCVDICXRZQGRU-UHFFFAOYSA-N
XLogP5.61
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23958752
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23853845
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23993732
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672388
methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
CID 23853434
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
CID 23995144

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (CID 23761663) is 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is Nc1cc(-c2cccc(CN(CCC(=O)O)C(=O)C3CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is IKCVDICXRZQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c33-29-21-28(11-12-30(29)34-16-13-24(14-17-34)19-23-5-2-1-3-6-23)27-8-4-7-25(20-27)22-35(18-15-31(36)37)32(38)26-9-10-26/h1-8,11-12,20-21,24,26H,9-10,13-19,22,33H2,(H,36,37).
What are the key properties of 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 511.67 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 23761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).