N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C33H40N6O4 — CID 58357906

About N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 58357906) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• PubChem CID: 58357906
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• SMILES: COc1ccc(C[C@@H](NC(=O)CCc2cnc[nH]2)C(=O)N2CCC3(CC2)C(=O)N(C2CCC2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C33H40N6O4/c1-43-28-13-10-24(11-14-28)20-29(36-30(40)15-12-25-21-34-22-35-25)31(41)37-18-16-33(17-19-37)32(42)38(26-8-5-9-26)23-39(33)27-6-3-2-4-7-27/h2-4,6-7,10-11,13-14,21-22,26,29H,5,8-9,12,15-20,23H2,1H3,(H,34,35)(H,36,40)/t29-/m1/s1
• InChIKey: UVUOCZXCPWGTCH-GDLZYMKVSA-N
• XLogP: 3.30
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The IUPAC name of N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 58357906) is N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is COc1ccc(C[C@@H](NC(=O)CCc2cnc[nH]2)C(=O)N2CCC3(CC2)C(=O)N(C2CCC2)CN3c2ccccc2)cc1.

What is the InChIKey of N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The InChIKey is UVUOCZXCPWGTCH-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-43-28-13-10-24(11-14-28)20-29(36-30(40)15-12-25-21-34-22-35-25)31(41)37-18-16-33(17-19-37)32(42)38(26-8-5-9-26)23-39(33)27-6-3-2-4-7-27/h2-4,6-7,10-11,13-14,21-22,26,29H,5,8-9,12,15-20,23H2,1H3,(H,34,35)(H,36,40)/t29-/m1/s1.

What are the key properties of N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 584.72 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 58357906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).