(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide

C33H45IN2O3Si — CID 88976202

About (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide (PubChem CID 88976202) has the molecular formula C33H45IN2O3Si and a molecular weight of 672.72 g/mol. Its IUPAC name is (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide
• PubChem CID: 88976202
• Molecular Formula: C33H45IN2O3Si
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.22
• IUPAC Name: (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide
• SMILES: C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\I)C(C)(C)C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H45IN2O3Si/c1-7-8-16-26(17-15-24-35-31(38)30(32(2,3)4)36-29(37)22-23-34)25-33(5,6)40(39,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h7-15,18-24,26,30,39H,16-17,25H2,1-6H3,(H,35,38)(H,36,37)/b8-7-,23-22-,24-15-/t26-,30+/m0/s1
• InChIKey: WLWFEWJOJPFYHT-GEDVATTKSA-N
• XLogP: 5.99
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide (CID 88976202) is (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide is C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\I)C(C)(C)C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide?

The InChIKey is WLWFEWJOJPFYHT-GEDVATTKSA-N. The full InChI is InChI=1S/C33H45IN2O3Si/c1-7-8-16-26(17-15-24-35-31(38)30(32(2,3)4)36-29(37)22-23-34)25-33(5,6)40(39,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h7-15,18-24,26,30,39H,16-17,25H2,1-6H3,(H,35,38)(H,36,37)/b8-7-,23-22-,24-15-/t26-,30+/m0/s1.

What are the key properties of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide?

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide has a molecular weight of 672.72 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-2-[[(Z)-3-iodoprop-2-enoyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 88976202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).