3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide

C36H59N9O7S3 — CID 42641294

IUPAC3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.O=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C24H34N4O5S.C8H14O2S2.C4H11N5/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t;7-;/m.1./s1
InChIKeyOSSNRMAQMZYYSC-QABCSGHHSA-N
MW826.12 g/mol
LogP4.62
Rot. Bonds12

About 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide

3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide (PubChem CID 42641294) has the molecular formula C36H59N9O7S3 and a molecular weight of 826.12 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
PubChem CID42641294
Molecular FormulaC36H59N9O7S3
Molecular Weight826.12 g/mol
Exact Mass825.37
IUPAC Name3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.O=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C24H34N4O5S.C8H14O2S2.C4H11N5/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t;7-;/m.1./s1
InChIKeyOSSNRMAQMZYYSC-QABCSGHHSA-N
XLogP4.62
TPSA253.47 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.12
LogP ≤ 54.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide (CID 42641294) is 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.O=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The InChIKey is OSSNRMAQMZYYSC-QABCSGHHSA-N. The full InChI is InChI=1S/C24H34N4O5S.C8H14O2S2.C4H11N5/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19;9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30);7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t;7-;/m.1./s1.
What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide has a molecular weight of 826.12 g/mol, XLogP of 4.62, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 42641294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).