(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436340) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	129436340
Molecular Formula	C34H41N3O4
Molecular Weight	555.72 g/mol
Exact Mass	555.31
IUPAC Name	(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccccc2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
InChI	InChI=1S/C34H41N3O4/c1-20(2)24-13-15-25(16-14-24)35-31(38)28-27-17-18-34(41-27)29(28)33(40)37(19-23-10-6-5-7-11-23)30(34)32(39)36-26-12-8-9-21(3)22(26)4/h5-7,10-11,13-18,20-22,26-30H,8-9,12,19H2,1-4H3,(H,35,38)(H,36,39)/t21-,22-,26+,27+,28-,29+,30+,34+/m0/s1
InChIKey	OACKPGIXIIFSPV-VLNRYPBQSA-N
XLogP	5.04
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.04
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 (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436340) is (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccccc2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1.

What is the InChIKey of (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is OACKPGIXIIFSPV-VLNRYPBQSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-20(2)24-13-15-25(16-14-24)35-31(38)28-27-17-18-34(41-27)29(28)33(40)37(19-23-10-6-5-7-11-23)30(34)32(39)36-26-12-8-9-21(3)22(26)4/h5-7,10-11,13-18,20-22,26-30H,8-9,12,19H2,1-4H3,(H,35,38)(H,36,39)/t21-,22-,26+,27+,28-,29+,30+,34+/m0/s1.

What are the key properties of (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 555.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).