acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

C36H58FN5O3 — CID 142087592

About acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 142087592) has the molecular formula C36H58FN5O3 and a molecular weight of 627.89 g/mol. Its IUPAC name is acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
• PubChem CID: 142087592
• Molecular Formula: C36H58FN5O3
• Molecular Weight: 627.89 g/mol
• Exact Mass: 627.45
• IUPAC Name: acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
• SMILES: C#C.CC(C)C(N)CN(C)CCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
• InChI: InChI=1S/C34H56FN5O3.C2H2/c1-24(2)28(36)23-39(6)19-16-30(41)37-29(22-25-12-14-27(35)15-13-25)31(42)40-20-17-34(18-21-40,26-10-8-7-9-11-26)32(43)38-33(3,4)5;1-2/h12-15,24,26,28-29H,7-11,16-23,36H2,1-6H3,(H,37,41)(H,38,43);1-2H/t28?,29-;/m1./s1
• InChIKey: GWZSCOUQKDRGRC-CUZOEGLCSA-N
• XLogP: 4.51
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.89
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The IUPAC name of acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (CID 142087592) is acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

What is the SMILES notation for acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The canonical SMILES for acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is C#C.CC(C)C(N)CN(C)CCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.

What is the InChIKey of acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The InChIKey is GWZSCOUQKDRGRC-CUZOEGLCSA-N. The full InChI is InChI=1S/C34H56FN5O3.C2H2/c1-24(2)28(36)23-39(6)19-16-30(41)37-29(22-25-12-14-27(35)15-13-25)31(42)40-20-17-34(18-21-40,26-10-8-7-9-11-26)32(43)38-33(3,4)5;1-2/h12-15,24,26,28-29H,7-11,16-23,36H2,1-6H3,(H,37,41)(H,38,43);1-2H/t28?,29-;/m1./s1.

What are the key properties of acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 627.89 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 142087592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).