2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide

C33H43N7O4 — CID 76732433

About 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide

2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide (PubChem CID 76732433) has the molecular formula C33H43N7O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide
• PubChem CID: 76732433
• Molecular Formula: C33H43N7O4
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.34
• IUPAC Name: 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide
• SMILES: COc1ccc(CC(NC(=O)C(N)Cc2cncn2C)C(=O)N2CCC3(CC2)C(=O)N(C(C)C)CN3c2ccccc2)cc1
• InChI: InChI=1S/C33H43N7O4/c1-23(2)39-22-40(25-8-6-5-7-9-25)33(32(39)43)14-16-38(17-15-33)31(42)29(18-24-10-12-27(44-4)13-11-24)36-30(41)28(34)19-26-20-35-21-37(26)3/h5-13,20-21,23,28-29H,14-19,22,34H2,1-4H3,(H,36,41)
• InChIKey: LVSHGZLFUPCGET-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 126.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The IUPAC name of 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide (CID 76732433) is 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide.

What is the SMILES notation for 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The canonical SMILES for 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide is COc1ccc(CC(NC(=O)C(N)Cc2cncn2C)C(=O)N2CCC3(CC2)C(=O)N(C(C)C)CN3c2ccccc2)cc1.

What is the InChIKey of 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The InChIKey is LVSHGZLFUPCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4/c1-23(2)39-22-40(25-8-6-5-7-9-25)33(32(39)43)14-16-38(17-15-33)31(42)29(18-24-10-12-27(44-4)13-11-24)36-30(41)28(34)19-26-20-35-21-37(26)3/h5-13,20-21,23,28-29H,14-19,22,34H2,1-4H3,(H,36,41).

What are the key properties of 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide has a molecular weight of 601.75 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 76732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).