(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide

C33H44N2O3Si — CID 89165088

About (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide (PubChem CID 89165088) has the molecular formula C33H44N2O3Si and a molecular weight of 544.81 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-(prop-2-ynoylamino)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-(prop-2-ynoylamino)butanamide
• PubChem CID: 89165088
• Molecular Formula: C33H44N2O3Si
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.31
• IUPAC Name: (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
• SMILES: C#CC(=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/C33H44N2O3Si/c1-8-10-18-26(19-17-24-34-31(37)30(32(3,4)5)35-29(36)9-2)25-33(6,7)39(38,27-20-13-11-14-21-27)28-22-15-12-16-23-28/h2,8,10-17,20-24,26,30,38H,18-19,25H2,1,3-7H3,(H,34,37)(H,35,36)/b10-8-,24-17-/t26-,30+/m0/s1
• InChIKey: NUKVVNMBPIVKFH-LTSHNWFMSA-N
• XLogP: 4.68
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	4.68
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': '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-(prop-2-ynoylamino)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-(prop-2-ynoylamino)butanamide (CID 89165088) is (2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)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-(prop-2-ynoylamino)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-(prop-2-ynoylamino)butanamide is C#CC(=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-(prop-2-ynoylamino)butanamide?

The InChIKey is NUKVVNMBPIVKFH-LTSHNWFMSA-N. The full InChI is InChI=1S/C33H44N2O3Si/c1-8-10-18-26(19-17-24-34-31(37)30(32(3,4)5)35-29(36)9-2)25-33(6,7)39(38,27-20-13-11-14-21-27)28-22-15-12-16-23-28/h2,8,10-17,20-24,26,30,38H,18-19,25H2,1,3-7H3,(H,34,37)(H,35,36)/b10-8-,24-17-/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]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide?

(2S)-N-[(1Z,4S,6Z)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]octa-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide has a molecular weight of 544.81 g/mol, XLogP of 4.68, 12 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-(prop-2-ynoylamino)butanamide is sourced from PubChem (CID 89165088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).