N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide

C33H50N6O3S — CID 46194552

About N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide (PubChem CID 46194552) has the molecular formula C33H50N6O3S and a molecular weight of 610.87 g/mol. Its IUPAC name is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
• PubChem CID: 46194552
• Molecular Formula: C33H50N6O3S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.37
• IUPAC Name: N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
• SMILES: COc1ccc(C[C@@H](NC(=S)NCCCc2cnc[nH]2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C33H50N6O3S/c1-32(2,3)38-30(41)33(25-9-6-5-7-10-25)16-19-39(20-17-33)29(40)28(21-24-12-14-27(42-4)15-13-24)37-31(43)35-18-8-11-26-22-34-23-36-26/h12-15,22-23,25,28H,5-11,16-21H2,1-4H3,(H,34,36)(H,38,41)(H2,35,37,43)/t28-/m1/s1
• InChIKey: FFJVNQKLZKMHQN-MUUNZHRXSA-N
• XLogP: 4.53
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?

The IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide (CID 46194552) is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?

The canonical SMILES for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide is COc1ccc(C[C@@H](NC(=S)NCCCc2cnc[nH]2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)cc1.

What is the InChIKey of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?

The InChIKey is FFJVNQKLZKMHQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H50N6O3S/c1-32(2,3)38-30(41)33(25-9-6-5-7-10-25)16-19-39(20-17-33)29(40)28(21-24-12-14-27(42-4)15-13-24)37-31(43)35-18-8-11-26-22-34-23-36-26/h12-15,22-23,25,28H,5-11,16-21H2,1-4H3,(H,34,36)(H,38,41)(H2,35,37,43)/t28-/m1/s1.

What are the key properties of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide has a molecular weight of 610.87 g/mol, XLogP of 4.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46194552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).