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

C35H39N5O2 — CID 89377046

IUPAC2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
SMILESCc1cccc(C(=O)N2C[C@@H](Cc3ccccc3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c1
InChIInChI=1S/C35H39N5O2/c1-25-9-7-14-30(19-25)34(42)40-24-32(21-26-10-3-2-4-11-26)39(23-31(40)15-8-18-38-35(36)37)33(41)22-27-16-17-28-12-5-6-13-29(28)20-27/h2-7,9-14,16-17,19-20,31-32H,8,15,18,21-24H2,1H3,(H4,36,37,38)/t31-,32+/m0/s1
InChIKeyRKFCCFCMNVASNZ-AJQTZOPKSA-N
MW561.73 g/mol
LogP4.71
Rot. Bonds9

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

2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (PubChem CID 89377046) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
PubChem CID89377046
Molecular FormulaC35H39N5O2
Molecular Weight561.73 g/mol
Exact Mass561.31
IUPAC Name2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
SMILESCc1cccc(C(=O)N2C[C@@H](Cc3ccccc3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c1
InChIInChI=1S/C35H39N5O2/c1-25-9-7-14-30(19-25)34(42)40-24-32(21-26-10-3-2-4-11-26)39(23-31(40)15-8-18-38-35(36)37)33(41)22-27-16-17-28-12-5-6-13-29(28)20-27/h2-7,9-14,16-17,19-20,31-32H,8,15,18,21-24H2,1H3,(H4,36,37,38)/t31-,32+/m0/s1
InChIKeyRKFCCFCMNVASNZ-AJQTZOPKSA-N
XLogP4.71
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (CID 89377046) is 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is Cc1cccc(C(=O)N2C[C@@H](Cc3ccccc3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c1.
What is the InChIKey of 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?
The InChIKey is RKFCCFCMNVASNZ-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-25-9-7-14-30(19-25)34(42)40-24-32(21-26-10-3-2-4-11-26)39(23-31(40)15-8-18-38-35(36)37)33(41)22-27-16-17-28-12-5-6-13-29(28)20-27/h2-7,9-14,16-17,19-20,31-32H,8,15,18,21-24H2,1H3,(H4,36,37,38)/t31-,32+/m0/s1.
What are the key properties of 2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?
2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 561.73 g/mol, XLogP of 4.71, 9 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-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 89377046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).