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

C26H39NO3 — CID 6505333

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

(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid (PubChem CID 6505333) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
• PubChem CID: 6505333
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)CCC1
• InChI: InChI=1S/C26H39NO3/c1-18(2)16-23(25(29)30)27-24(28)17-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-26(22,6)7/h8,10-11,13-14,17-18,23H,9,12,15-16H2,1-7H3,(H,27,28)(H,29,30)/b11-8+,14-13+,19-10+,20-17+/t23-/m0/s1
• InChIKey: XILISIALPJYAMY-NYIXRIPJSA-N
• XLogP: 6.13
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid (CID 6505333) is (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)CCC1.

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

The InChIKey is XILISIALPJYAMY-NYIXRIPJSA-N. The full InChI is InChI=1S/C26H39NO3/c1-18(2)16-23(25(29)30)27-24(28)17-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-26(22,6)7/h8,10-11,13-14,17-18,23H,9,12,15-16H2,1-7H3,(H,27,28)(H,29,30)/b11-8+,14-13+,19-10+,20-17+/t23-/m0/s1.

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

(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid has a molecular weight of 413.60 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 6505333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).