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

C35H42ClN5O3 — CID 69169851

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

2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (PubChem CID 69169851) has the molecular formula C35H42ClN5O3 and a molecular weight of 616.21 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 69169851
• Molecular Formula: C35H42ClN5O3
• Molecular Weight: 616.21 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)c2ccc(Cl)cc2)[C@@H](CCCN=C(N)N)CN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C35H42ClN5O3/c1-23-21-41(34(44)31-11-5-4-10-30(31)33(43)26-14-16-28(36)17-15-26)29(9-6-18-39-35(37)38)22-40(23)32(42)20-24-12-13-25-7-2-3-8-27(25)19-24/h2-3,7-8,12-17,19,23,29-31H,4-6,9-11,18,20-22H2,1H3,(H4,37,38,39)/t23-,29+,30-,31+/m1/s1
• InChIKey: XHGRTTBIYOANKX-XEYRIRSISA-N
• XLogP: 5.21
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.21
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 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) is 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is C[C@@H]1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)c2ccc(Cl)cc2)[C@@H](CCCN=C(N)N)CN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is XHGRTTBIYOANKX-XEYRIRSISA-N. The full InChI is InChI=1S/C35H42ClN5O3/c1-23-21-41(34(44)31-11-5-4-10-30(31)33(43)26-14-16-28(36)17-15-26)29(9-6-18-39-35(37)38)22-40(23)32(42)20-24-12-13-25-7-2-3-8-27(25)19-24/h2-3,7-8,12-17,19,23,29-31H,4-6,9-11,18,20-22H2,1H3,(H4,37,38,39)/t23-,29+,30-,31+/m1/s1.

What are the key properties of 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 616.21 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 69169851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).