(2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H33BrN2O3 — CID 90665828

About (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 90665828) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 90665828
• Molecular Formula: C26H33BrN2O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 500.17
• IUPAC Name: (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C/C(=C/CC(C)(C)/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CC/C=C(\C)Br
• InChI: InChI=1S/C26H33BrN2O3/c1-18(8-7-9-19(2)27)12-14-26(3,4)15-13-24(30)29-23(25(31)32)16-20-17-28-22-11-6-5-10-21(20)22/h5-6,9-13,15,17,23,28H,7-8,14,16H2,1-4H3,(H,29,30)(H,31,32)/b15-13+,18-12-,19-9+/t23-/m0/s1
• InChIKey: NPAHYGKSENJFFL-QQZRHHPASA-N
• XLogP: 6.28
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 90665828) is (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C/C(=C/CC(C)(C)/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CC/C=C(\C)Br.

What is the InChIKey of (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is NPAHYGKSENJFFL-QQZRHHPASA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-18(8-7-9-19(2)27)12-14-26(3,4)15-13-24(30)29-23(25(31)32)16-20-17-28-22-11-6-5-10-21(20)22/h5-6,9-13,15,17,23,28H,7-8,14,16H2,1-4H3,(H,29,30)(H,31,32)/b15-13+,18-12-,19-9+/t23-/m0/s1.

What are the key properties of (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 501.47 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2E,6Z,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 90665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).