6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid

C31H49N3O5 — CID 59841692

About 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid

6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid (PubChem CID 59841692) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid
• PubChem CID: 59841692
• Molecular Formula: C31H49N3O5
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.37
• IUPAC Name: 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCOCCC(=O)NC(CCCCN)C(=O)O)C(C)(C)CCC1
• InChI: InChI=1S/C31H49N3O5/c1-23(14-15-26-25(3)12-9-17-31(26,4)5)10-8-11-24(2)22-29(36)33-19-21-39-20-16-28(35)34-27(30(37)38)13-6-7-18-32/h8,10-11,14-15,22,27H,6-7,9,12-13,16-21,32H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/b11-8+,15-14+,23-10+,24-22+
• InChIKey: FICYVLKWWLPDKC-VMPWLMOWSA-N
• XLogP: 4.74
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid (CID 59841692) is 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCOCCC(=O)NC(CCCCN)C(=O)O)C(C)(C)CCC1.

What is the InChIKey of 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid?

The InChIKey is FICYVLKWWLPDKC-VMPWLMOWSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-23(14-15-26-25(3)12-9-17-31(26,4)5)10-8-11-24(2)22-29(36)33-19-21-39-20-16-28(35)34-27(30(37)38)13-6-7-18-32/h8,10-11,14-15,22,27H,6-7,9,12-13,16-21,32H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/b11-8+,15-14+,23-10+,24-22+.

What are the key properties of 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid?

6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 543.75 g/mol, XLogP of 4.74, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 59841692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).