methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C25H38N4O5S — CID 3852497

About methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3852497) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 3852497
• Molecular Formula: C25H38N4O5S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.26
• IUPAC Name: methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: COC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1
• InChI: InChI=1S/C25H38N4O5S/c1-24(2,3)34-16-20(21(30)33-5)27-22(31)29-14-11-25(17-29)9-12-28(13-10-25)23(35)26-18-7-6-8-19(15-18)32-4/h6-8,15,20H,9-14,16-17H2,1-5H3,(H,26,35)(H,27,31)
• InChIKey: MESKGFIRBKZNGK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3852497) is methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1.

What is the InChIKey of methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is MESKGFIRBKZNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-24(2,3)34-16-20(21(30)33-5)27-22(31)29-14-11-25(17-29)9-12-28(13-10-25)23(35)26-18-7-6-8-19(15-18)32-4/h6-8,15,20H,9-14,16-17H2,1-5H3,(H,26,35)(H,27,31).

What are the key properties of methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 506.67 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3852497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).