[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate

C35H46N2O6 — CID 78122705

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate (PubChem CID 78122705) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate
• PubChem CID: 78122705
• Molecular Formula: C35H46N2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)NC=O
• InChI: InChI=1S/C35H46N2O6/c1-25(17-18-29-27(3)14-11-20-35(29,4)5)12-10-13-26(2)19-21-43-32(39)23-30(36-24-38)33(40)37-31(34(41)42-6)22-28-15-8-7-9-16-28/h7-10,12-13,15-19,24,30-31H,11,14,20-23H2,1-6H3,(H,36,38)(H,37,40)
• InChIKey: LSEQFCNTMKUQCA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate?

The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate (CID 78122705) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate.

What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate?

The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate is COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)NC=O.

What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate?

The InChIKey is LSEQFCNTMKUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-25(17-18-29-27(3)14-11-20-35(29,4)5)12-10-13-26(2)19-21-43-32(39)23-30(36-24-38)33(40)37-31(34(41)42-6)22-28-15-8-7-9-16-28/h7-10,12-13,15-19,24,30-31H,11,14,20-23H2,1-6H3,(H,36,38)(H,37,40).

What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate?

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate has a molecular weight of 590.76 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 3-formamido-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 78122705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).