1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide

C42H70N6O5S — CID 91132886

About 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide

1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide (PubChem CID 91132886) has the molecular formula C42H70N6O5S and a molecular weight of 771.13 g/mol. Its IUPAC name is 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide
• PubChem CID: 91132886
• Molecular Formula: C42H70N6O5S
• Molecular Weight: 771.13 g/mol
• Exact Mass: 770.51
• IUPAC Name: 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide
• SMILES: C=CC1CC1(CC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)CCN(C)C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NSN1CCCC1
• InChI: InChI=1S/C42H70N6O5S/c1-13-28-23-40(28,36(53)45-54-47-20-14-15-21-47)25-30(49)29-24-42(39(10,11)41(42)18-16-19-41)26-48(29)35(52)33(38(7,8)9)44-34(51)32(37(4,5)6)43-31(50)17-22-46(12)27(2)3/h13,27-29,32-33H,1,14-26H2,2-12H3,(H,43,50)(H,44,51)(H,45,53)
• InChIKey: RZSLMEMOBOBYIM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.13
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide (CID 91132886) is 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide is C=CC1CC1(CC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)CCN(C)C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NSN1CCCC1.

What is the InChIKey of 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide?

The InChIKey is RZSLMEMOBOBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N6O5S/c1-13-28-23-40(28,36(53)45-54-47-20-14-15-21-47)25-30(49)29-24-42(39(10,11)41(42)18-16-19-41)26-48(29)35(52)33(38(7,8)9)44-34(51)32(37(4,5)6)43-31(50)17-22-46(12)27(2)3/h13,27-29,32-33H,1,14-26H2,2-12H3,(H,43,50)(H,44,51)(H,45,53).

What are the key properties of 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide?

1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide has a molecular weight of 771.13 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2-[[3,3-dimethyl-2-[3-[methyl(propan-2-yl)amino]propanoylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]-2-ethenyl-N-pyrrolidin-1-ylsulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 91132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).