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

C38H54N6O — CID 12000999

IUPAC2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-(cyclohexylmethyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
SMILESCc1ccc(C[C@@H](N)CN2C[C@@H](CC3CCCCC3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c(C)c1
InChIInChI=1S/C38H54N6O/c1-27-14-16-32(28(2)19-27)23-34(39)24-43-25-36(21-29-9-4-3-5-10-29)44(26-35(43)13-8-18-42-38(40)41)37(45)22-30-15-17-31-11-6-7-12-33(31)20-30/h6-7,11-12,14-17,19-20,29,34-36H,3-5,8-10,13,18,21-26,39H2,1-2H3,(H4,40,41,42)/t34-,35+,36-/m1/s1
InChIKeyFZCCBZSXOKCZDE-ZTJXOPACSA-N
MW610.89 g/mol
LogP5.47
Rot. Bonds12

About 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

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 (PubChem CID 12000999) has the molecular formula C38H54N6O and a molecular weight of 610.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-(cyclohexylmethyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
PubChem CID12000999
Molecular FormulaC38H54N6O
Molecular Weight610.89 g/mol
Exact Mass610.44
IUPAC Name2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-(cyclohexylmethyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
SMILESCc1ccc(C[C@@H](N)CN2C[C@@H](CC3CCCCC3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c(C)c1
InChIInChI=1S/C38H54N6O/c1-27-14-16-32(28(2)19-27)23-34(39)24-43-25-36(21-29-9-4-3-5-10-29)44(26-35(43)13-8-18-42-38(40)41)37(45)22-30-15-17-31-11-6-7-12-33(31)20-30/h6-7,11-12,14-17,19-20,29,34-36H,3-5,8-10,13,18,21-26,39H2,1-2H3,(H4,40,41,42)/t34-,35+,36-/m1/s1
InChIKeyFZCCBZSXOKCZDE-ZTJXOPACSA-N
XLogP5.47
TPSA113.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 55.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C[C@@H](N)CN2C[C@@H](CC3CCCCC3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c(C)c1.
What is the InChIKey of 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?
The InChIKey is FZCCBZSXOKCZDE-ZTJXOPACSA-N. The full InChI is InChI=1S/C38H54N6O/c1-27-14-16-32(28(2)19-27)23-34(39)24-43-25-36(21-29-9-4-3-5-10-29)44(26-35(43)13-8-18-42-38(40)41)37(45)22-30-15-17-31-11-6-7-12-33(31)20-30/h6-7,11-12,14-17,19-20,29,34-36H,3-5,8-10,13,18,21-26,39H2,1-2H3,(H4,40,41,42)/t34-,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 610.89 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12000999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).