methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate

C33H36BrN5O5 — CID 20814920

About methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate

methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate (PubChem CID 20814920) has the molecular formula C33H36BrN5O5 and a molecular weight of 662.59 g/mol. Its IUPAC name is methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate
• PubChem CID: 20814920
• Molecular Formula: C33H36BrN5O5
• Molecular Weight: 662.59 g/mol
• Exact Mass: 661.19
• IUPAC Name: methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate
• SMILES: COC(=O)C(CNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1)NC(=O)c1c(C)cccc1Br
• InChI: InChI=1S/C33H36BrN5O5/c1-23-10-9-15-26(34)28(23)29(40)36-27(30(41)44-2)20-35-32(43)37-18-16-33(17-19-37)31(42)38(21-24-11-5-3-6-12-24)22-39(33)25-13-7-4-8-14-25/h3-15,27H,16-22H2,1-2H3,(H,35,43)(H,36,40)
• InChIKey: SPXRPWXXZWTZSG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate?

The IUPAC name of methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate (CID 20814920) is methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate.

What is the SMILES notation for methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate?

The canonical SMILES for methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate is COC(=O)C(CNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1)NC(=O)c1c(C)cccc1Br.

What is the InChIKey of methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate?

The InChIKey is SPXRPWXXZWTZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN5O5/c1-23-10-9-15-26(34)28(23)29(40)36-27(30(41)44-2)20-35-32(43)37-18-16-33(17-19-37)31(42)38(21-24-11-5-3-6-12-24)22-39(33)25-13-7-4-8-14-25/h3-15,27H,16-22H2,1-2H3,(H,35,43)(H,36,40).

What are the key properties of methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate?

methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate has a molecular weight of 662.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2-bromo-6-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 20814920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).