7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C49H77N7O5S — CID 123252794

IUPAC7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESC=CC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)C(C=CC=C(C)N(C)C)=C(C)CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NSN1CCCC1
InChIInChI=1S/C49H77N7O5S/c1-12-32(3)36(24-19-21-33(4)54(10)11)40(57)50-38(34-22-15-14-16-23-34)42(59)51-39(45(5,6)7)43(60)56-31-48(46(8,9)47(48)25-20-26-47)30-37(56)41(58)52-49(29-35(49)13-2)44(61)53-62-55-27-17-18-28-55/h13,19,21,24,34-35,37-39H,2,12,14-18,20,22-23,25-31H2,1,3-11H3,(H,50,57)(H,51,59)(H,52,58)(H,53,61)
InChIKeyZMRSCBMCZQLCMT-UHFFFAOYSA-N
MW876.27 g/mol
LogP6.96
Rot. Bonds16

About 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 123252794) has the molecular formula C49H77N7O5S and a molecular weight of 876.27 g/mol. Its IUPAC name is 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID123252794
Molecular FormulaC49H77N7O5S
Molecular Weight876.27 g/mol
Exact Mass875.57
IUPAC Name7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESC=CC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)C(C=CC=C(C)N(C)C)=C(C)CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NSN1CCCC1
InChIInChI=1S/C49H77N7O5S/c1-12-32(3)36(24-19-21-33(4)54(10)11)40(57)50-38(34-22-15-14-16-23-34)42(59)51-39(45(5,6)7)43(60)56-31-48(46(8,9)47(48)25-20-26-47)30-37(56)41(58)52-49(29-35(49)13-2)44(61)53-62-55-27-17-18-28-55/h13,19,21,24,34-35,37-39H,2,12,14-18,20,22-23,25-31H2,1,3-11H3,(H,50,57)(H,51,59)(H,52,58)(H,53,61)
InChIKeyZMRSCBMCZQLCMT-UHFFFAOYSA-N
XLogP6.96
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.27
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 123252794) is 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=CC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)C(C=CC=C(C)N(C)C)=C(C)CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NSN1CCCC1.
What is the InChIKey of 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is ZMRSCBMCZQLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77N7O5S/c1-12-32(3)36(24-19-21-33(4)54(10)11)40(57)50-38(34-22-15-14-16-23-34)42(59)51-39(45(5,6)7)43(60)56-31-48(46(8,9)47(48)25-20-26-47)30-37(56)41(58)52-49(29-35(49)13-2)44(61)53-62-55-27-17-18-28-55/h13,19,21,24,34-35,37-39H,2,12,14-18,20,22-23,25-31H2,1,3-11H3,(H,50,57)(H,51,59)(H,52,58)(H,53,61).
What are the key properties of 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 876.27 g/mol, XLogP of 6.96, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[2-[[2-butan-2-ylidene-6-(dimethylamino)hepta-3,5-dienoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-(pyrrolidin-1-ylsulfanylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 123252794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).