(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765973) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	124765973
Molecular Formula	C33H39N3O4
Molecular Weight	541.69 g/mol
Exact Mass	541.29
IUPAC Name	(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC(C)(C)NC(=O)[C@@H]1N(c2ccc(C3CCCCC3)cc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@@]12O3
InChI	InChI=1S/C33H39N3O4/c1-31(2,3)35-29(38)27-33-20-19-32(4,40-33)25(28(37)34-23-13-9-6-10-14-23)26(33)30(39)36(27)24-17-15-22(16-18-24)21-11-7-5-8-12-21/h6,9-10,13-21,25-27H,5,7-8,11-12H2,1-4H3,(H,34,37)(H,35,38)/t25-,26+,27-,32+,33-/m0/s1
InChIKey	PQKDINRDDPRYSF-VPJBZENJSA-N
XLogP	5.33
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765973) is (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)[C@@H]1N(c2ccc(C3CCCCC3)cc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@@]12O3.

What is the InChIKey of (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is PQKDINRDDPRYSF-VPJBZENJSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-31(2,3)35-29(38)27-33-20-19-32(4,40-33)25(28(37)34-23-13-9-6-10-14-23)26(33)30(39)36(27)24-17-15-22(16-18-24)21-11-7-5-8-12-21/h6,9-10,13-21,25-27H,5,7-8,11-12H2,1-4H3,(H,34,37)(H,35,38)/t25-,26+,27-,32+,33-/m0/s1.

What are the key properties of (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 541.69 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).