2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine

C40H43N5O — CID 12000914

IUPAC2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C40H43N5O/c41-40(42)43-23-11-19-36-29-45(39(46)26-31-21-22-32-14-7-8-17-34(32)24-31)37(25-30-12-3-1-4-13-30)28-44(36)27-35-18-9-10-20-38(35)33-15-5-2-6-16-33/h1-10,12-18,20-22,24,36-37H,11,19,23,25-29H2,(H4,41,42,43)/t36-,37+/m0/s1
InChIKeyYNDGLDISZHYWJT-PQQNNWGCSA-N
MW609.82 g/mol
LogP6.43
Rot. Bonds11

About 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine

2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine (PubChem CID 12000914) has the molecular formula C40H43N5O and a molecular weight of 609.82 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine
PubChem CID12000914
Molecular FormulaC40H43N5O
Molecular Weight609.82 g/mol
Exact Mass609.35
IUPAC Name2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C40H43N5O/c41-40(42)43-23-11-19-36-29-45(39(46)26-31-21-22-32-14-7-8-17-34(32)24-31)37(25-30-12-3-1-4-13-30)28-44(36)27-35-18-9-10-20-38(35)33-15-5-2-6-16-33/h1-10,12-18,20-22,24,36-37H,11,19,23,25-29H2,(H4,41,42,43)/t36-,37+/m0/s1
InChIKeyYNDGLDISZHYWJT-PQQNNWGCSA-N
XLogP6.43
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine 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-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 12000913
2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 89377046
2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 12000824
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 143412473
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-(cyclohexylmethyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 12000999
1-[(5S)-2-benzyl-4,5-dimethylpiperazin-1-yl]-2-naphthalen-2-ylethanone
CID 143412464
2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine
CID 143412451
1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 89376985
2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 69169851
N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
CID 143900777
(2R)-2-amino-5-(diaminomethylideneamino)-2-(2-naphthalen-2-ylacetyl)pentanamide
CID 152752799
2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane
CID 143412468

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine (CID 12000914) is 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine?
The InChIKey is YNDGLDISZHYWJT-PQQNNWGCSA-N. The full InChI is InChI=1S/C40H43N5O/c41-40(42)43-23-11-19-36-29-45(39(46)26-31-21-22-32-14-7-8-17-34(32)24-31)37(25-30-12-3-1-4-13-30)28-44(36)27-35-18-9-10-20-38(35)33-15-5-2-6-16-33/h1-10,12-18,20-22,24,36-37H,11,19,23,25-29H2,(H4,41,42,43)/t36-,37+/m0/s1.
What are the key properties of 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine?
2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine has a molecular weight of 609.82 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5R)-5-benzyl-4-(2-naphthalen-2-ylacetyl)-1-[(2-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 12000914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).