[2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium

C43H70N9O7S+ — CID 123192337

About [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium

[2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium (PubChem CID 123192337) has the molecular formula C43H70N9O7S+ and a molecular weight of 857.16 g/mol. Its IUPAC name is [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium.

Molecular Properties

• Compound Name: [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium
• PubChem CID: 123192337
• Molecular Formula: C43H70N9O7S+
• Molecular Weight: 857.16 g/mol
• Exact Mass: 856.51
• IUPAC Name: [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium
• SMILES: C=[N+]=CC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)CN1CCN(C)CC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C43H69N9O7S/c1-39(2,3)34(46-36(55)33(29-14-9-8-10-15-29)45-32(53)27-50-22-20-49(7)21-23-50)37(56)52-28-42(40(4,5)41(42)16-13-17-41)25-31(52)35(54)47-43(24-30(43)26-44-6)38(57)48-60(58,59)51-18-11-12-19-51/h26,29-31,33-34H,6,8-25,27-28H2,1-5,7H3,(H3-,45,46,47,48,53,54,55,57)/p+1
• InChIKey: OMDVJCHZGUFNRD-UHFFFAOYSA-O
• XLogP: 0.80
• TPSA: 194.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	857.16
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium?

The IUPAC name of [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium (CID 123192337) is [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium.

What is the SMILES notation for [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium?

The canonical SMILES for [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium is C=[N+]=CC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)CN1CCN(C)CC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium?

The InChIKey is OMDVJCHZGUFNRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H69N9O7S/c1-39(2,3)34(46-36(55)33(29-14-9-8-10-15-29)45-32(53)27-50-22-20-49(7)21-23-50)37(56)52-28-42(40(4,5)41(42)16-13-17-41)25-31(52)35(54)47-43(24-30(43)26-44-6)38(57)48-60(58,59)51-18-11-12-19-51/h26,29-31,33-34H,6,8-25,27-28H2,1-5,7H3,(H3-,45,46,47,48,53,54,55,57)/p+1.

What are the key properties of [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium?

[2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium has a molecular weight of 857.16 g/mol, XLogP of 0.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium is sourced from PubChem (CID 123192337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).