benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate

C42H53NO5Si — CID 69024828

About benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate

benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate (PubChem CID 69024828) has the molecular formula C42H53NO5Si and a molecular weight of 679.97 g/mol. Its IUPAC name is benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate
• PubChem CID: 69024828
• Molecular Formula: C42H53NO5Si
• Molecular Weight: 679.97 g/mol
• Exact Mass: 679.37
• IUPAC Name: benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate
• SMILES: CC(C)(Cc1cccc(C=CC(=O)OCc2ccccc2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(CO)c1
• InChI: InChI=1S/C42H53NO5Si/c1-41(2,3)49(6,7)48-39(36-22-23-38(37(26-36)29-44)46-30-33-15-10-8-11-16-33)28-43-42(4,5)27-35-20-14-19-32(25-35)21-24-40(45)47-31-34-17-12-9-13-18-34/h8-26,39,43-44H,27-31H2,1-7H3/t39-/m0/s1
• InChIKey: KFHZULLVZQBXBS-KDXMTYKHSA-N
• XLogP: 9.19
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.97
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate?

The IUPAC name of benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate (CID 69024828) is benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate.

What is the SMILES notation for benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate?

The canonical SMILES for benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate is CC(C)(Cc1cccc(C=CC(=O)OCc2ccccc2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(CO)c1.

What is the InChIKey of benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate?

The InChIKey is KFHZULLVZQBXBS-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H53NO5Si/c1-41(2,3)49(6,7)48-39(36-22-23-38(37(26-36)29-44)46-30-33-15-10-8-11-16-33)28-43-42(4,5)27-35-20-14-19-32(25-35)21-24-40(45)47-31-34-17-12-9-13-18-34/h8-26,39,43-44H,27-31H2,1-7H3/t39-/m0/s1.

What are the key properties of benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate?

benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate has a molecular weight of 679.97 g/mol, XLogP of 9.19, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate is sourced from PubChem (CID 69024828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).