2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid

C27H40N2O5 — CID 76593976

About 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid

2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid (PubChem CID 76593976) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid
• PubChem CID: 76593976
• Molecular Formula: C27H40N2O5
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.29
• IUPAC Name: 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid
• SMILES: CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)NCCCCC(N)C(=O)O)CC1(C)C
• InChI: InChI=1S/C27H40N2O5/c1-7-18(2)11-10-12-19(3)14-15-21-20(4)24(30)23(17-27(21,5)6)34-26(33)29-16-9-8-13-22(28)25(31)32/h7,10-12,14-15,22-23H,8-9,13,16-17,28H2,1-6H3,(H,29,33)(H,31,32)
• InChIKey: GARFWZYBIGHXBM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid (CID 76593976) is 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid is CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)NCCCCC(N)C(=O)O)CC1(C)C.

What is the InChIKey of 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid?

The InChIKey is GARFWZYBIGHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-7-18(2)11-10-12-19(3)14-15-21-20(4)24(30)23(17-27(21,5)6)34-26(33)29-16-9-8-13-22(28)25(31)32/h7,10-12,14-15,22-23H,8-9,13,16-17,28H2,1-6H3,(H,29,33)(H,31,32).

What are the key properties of 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid?

2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid has a molecular weight of 472.63 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 76593976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).