(2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide

C22H32N2O4 — CID 101403544

About (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide

(2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide (PubChem CID 101403544) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide
• PubChem CID: 101403544
• Molecular Formula: C22H32N2O4
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.24
• IUPAC Name: (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide
• SMILES: CC(C)[C@H](C(=O)NC1CCCCC1)N1CC=C[C@H]2O[C@H]3C=CCOC(=O)[C@H]3[C@@H]21
• InChI: InChI=1S/C22H32N2O4/c1-14(2)19(21(25)23-15-8-4-3-5-9-15)24-12-6-10-17-20(24)18-16(28-17)11-7-13-27-22(18)26/h6-7,10-11,14-20H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,17+,18+,19+,20+/m0/s1
• InChIKey: BDMCBBUYBDINGA-OMQSBVIBSA-N
• XLogP: 2.20
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide?

The IUPAC name of (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide (CID 101403544) is (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide is CC(C)[C@H](C(=O)NC1CCCCC1)N1CC=C[C@H]2O[C@H]3C=CCOC(=O)[C@H]3[C@@H]21.

What is the InChIKey of (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide?

The InChIKey is BDMCBBUYBDINGA-OMQSBVIBSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14(2)19(21(25)23-15-8-4-3-5-9-15)24-12-6-10-17-20(24)18-16(28-17)11-7-13-27-22(18)26/h6-7,10-11,14-20H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,17+,18+,19+,20+/m0/s1.

What are the key properties of (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide?

(2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide has a molecular weight of 388.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide is sourced from PubChem (CID 101403544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).