(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C26H38N2O4 — CID 10789341

IUPAC(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@]13CC[C@H](CC1=O)C3(C)C)C(=O)C2
InChIInChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,19(29)13-15)21(31)27-17-7-5-6-8-18(17)28-22(32)26-12-10-16(14-20(26)30)24(26,3)4/h15-18H,5-14H2,1-4H3,(H,27,31)(H,28,32)/t15-,16-,17+,18+,25+,26+/m1/s1
InChIKeyYOYQWAFNGGZEOU-IYGDFLNFSA-N
MW442.60 g/mol
LogP3.32
Rot. Bonds4

About (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 10789341) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID10789341
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@]13CC[C@H](CC1=O)C3(C)C)C(=O)C2
InChIInChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,19(29)13-15)21(31)27-17-7-5-6-8-18(17)28-22(32)26-12-10-16(14-20(26)30)24(26,3)4/h15-18H,5-14H2,1-4H3,(H,27,31)(H,28,32)/t15-,16-,17+,18+,25+,26+/m1/s1
InChIKeyYOYQWAFNGGZEOU-IYGDFLNFSA-N
XLogP3.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 10789341) is (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@H]2CC[C@@]1(C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@]13CC[C@H](CC1=O)C3(C)C)C(=O)C2.
What is the InChIKey of (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YOYQWAFNGGZEOU-IYGDFLNFSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,19(29)13-15)21(31)27-17-7-5-6-8-18(17)28-22(32)26-12-10-16(14-20(26)30)24(26,3)4/h15-18H,5-14H2,1-4H3,(H,27,31)(H,28,32)/t15-,16-,17+,18+,25+,26+/m1/s1.
What are the key properties of (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[(1S,2S)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]cyclohexyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 10789341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).