(2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide

C45H72N2O3SiSn — CID 146029863

About (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide

(2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide (PubChem CID 146029863) has the molecular formula C45H72N2O3SiSn and a molecular weight of 835.88 g/mol. Its IUPAC name is (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide
• PubChem CID: 146029863
• Molecular Formula: C45H72N2O3SiSn
• Molecular Weight: 835.88 g/mol
• Exact Mass: 836.43
• IUPAC Name: (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide
• SMILES: C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\[Sn](CCCC)(CCCC)CCCC)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H45N2O3Si.3C4H9.Sn/c1-9-11-19-26(20-18-25-34-31(37)30(32(3,4)5)35-29(36)10-2)38-39(33(6,7)8,27-21-14-12-15-22-27)28-23-16-13-17-24-28;3*1-3-4-2;/h2,9-18,21-26,30H,19-20H2,1,3-8H3,(H,34,37)(H,35,36);3*1,3-4H2,2H3;/b10-2?,11-9-,25-18-;;;;/t26-,30+;;;;/m0..../s1
• InChIKey: FFSNRWZJXNOYBL-ZCAVDHQLSA-N
• XLogP: 10.39
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.88
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide (CID 146029863) is (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide is C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\[Sn](CCCC)(CCCC)CCCC)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide?

The InChIKey is FFSNRWZJXNOYBL-ZCAVDHQLSA-N. The full InChI is InChI=1S/C33H45N2O3Si.3C4H9.Sn/c1-9-11-19-26(20-18-25-34-31(37)30(32(3,4)5)35-29(36)10-2)38-39(33(6,7)8,27-21-14-12-15-22-27)28-23-16-13-17-24-28;3*1-3-4-2;/h2,9-18,21-26,30H,19-20H2,1,3-8H3,(H,34,37)(H,35,36);3*1,3-4H2,2H3;/b10-2?,11-9-,25-18-;;;;/t26-,30+;;;;/m0..../s1.

What are the key properties of (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide?

(2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide has a molecular weight of 835.88 g/mol, XLogP of 10.39, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]-3,3-dimethyl-2-[[(Z)-3-tributylstannylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 146029863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).