3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

C23H34N4O4S — CID 144522181

IUPAC3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H34N4O4S/c1-14-10-15-11-16(13-23(4,12-15)20(24)28)19(14)25-21(29)22(2,3)26(5)32-18-9-7-6-8-17(18)27(30)31/h6-9,14-16,19H,10-13H2,1-5H3,(H2,24,28)(H,25,29)
InChIKeyIOECWUBYIXZIOE-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.74
Rot. Bonds7

About 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522181) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522181
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H34N4O4S/c1-14-10-15-11-16(13-23(4,12-15)20(24)28)19(14)25-21(29)22(2,3)26(5)32-18-9-7-6-8-17(18)27(30)31/h6-9,14-16,19H,10-13H2,1-5H3,(H2,24,28)(H,25,29)
InChIKeyIOECWUBYIXZIOE-UHFFFAOYSA-N
XLogP3.74
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (CID 144522181) is 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is CC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)N(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is IOECWUBYIXZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-14-10-15-11-16(13-23(4,12-15)20(24)28)19(14)25-21(29)22(2,3)26(5)32-18-9-7-6-8-17(18)27(30)31/h6-9,14-16,19H,10-13H2,1-5H3,(H2,24,28)(H,25,29).
What are the key properties of 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).