(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide

C35H46N2O3Si — CID 88976165

About (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide (PubChem CID 88976165) has the molecular formula C35H46N2O3Si and a molecular weight of 570.85 g/mol. Its IUPAC name is (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide
• PubChem CID: 88976165
• Molecular Formula: C35H46N2O3Si
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.33
• IUPAC Name: (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide
• SMILES: C#C/C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C\C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H46N2O3Si/c1-8-10-19-28(20-18-26-36-33(39)32(34(3,4)5)37-31(38)25-11-9-2)27-35(6,7)41(40,29-21-14-12-15-22-29)30-23-16-13-17-24-30/h2,8,10-18,21-26,28,32,40H,19-20,27H2,1,3-7H3,(H,36,39)(H,37,38)/b10-8-,25-11+,26-18-/t28-,32+/m0/s1
• InChIKey: WYYFCELBDGABSO-RBNMRNJTSA-N
• XLogP: 5.23
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide (CID 88976165) is (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide is C#C/C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C\C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide?

The InChIKey is WYYFCELBDGABSO-RBNMRNJTSA-N. The full InChI is InChI=1S/C35H46N2O3Si/c1-8-10-19-28(20-18-26-36-33(39)32(34(3,4)5)37-31(38)25-11-9-2)27-35(6,7)41(40,29-21-14-12-15-22-29)30-23-16-13-17-24-30/h2,8,10-18,21-26,28,32,40H,19-20,27H2,1,3-7H3,(H,36,39)(H,37,38)/b10-8-,25-11+,26-18-/t28-,32+/m0/s1.

What are the key properties of (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide?

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide has a molecular weight of 570.85 g/mol, XLogP of 5.23, 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]-3,3-dimethyl-2-[[(E)-pent-2-en-4-ynoyl]amino]butanamide is sourced from PubChem (CID 88976165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).