benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate

C39H52N2O9Si — CID 91530402

About benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate (PubChem CID 91530402) has the molecular formula C39H52N2O9Si and a molecular weight of 720.94 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
• PubChem CID: 91530402
• Molecular Formula: C39H52N2O9Si
• Molecular Weight: 720.94 g/mol
• Exact Mass: 720.34
• IUPAC Name: benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCOc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCC[Si](C)(C)C)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H52N2O9Si/c1-39(2,3)50-38(45)40-33(35(42)48-27-29-15-9-7-10-16-29)21-14-22-46-32-20-13-19-31(25-32)26-34(36(43)47-23-24-51(4,5)6)41-37(44)49-28-30-17-11-8-12-18-30/h7-13,15-20,25,33-34H,14,21-24,26-28H2,1-6H3,(H,40,45)(H,41,44)/t33-,34+/m1/s1
• InChIKey: NZIHQHDXZSZHDN-NOCHOARKSA-N
• XLogP: 7.20
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.94
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate?

The IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate (CID 91530402) is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate.

What is the SMILES notation for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate?

The canonical SMILES for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate is CC(C)(C)OC(=O)N[C@H](CCCOc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCC[Si](C)(C)C)c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate?

The InChIKey is NZIHQHDXZSZHDN-NOCHOARKSA-N. The full InChI is InChI=1S/C39H52N2O9Si/c1-39(2,3)50-38(45)40-33(35(42)48-27-29-15-9-7-10-16-29)21-14-22-46-32-20-13-19-31(25-32)26-34(36(43)47-23-24-51(4,5)6)41-37(44)49-28-30-17-11-8-12-18-30/h7-13,15-20,25,33-34H,14,21-24,26-28H2,1-6H3,(H,40,45)(H,41,44)/t33-,34+/m1/s1.

What are the key properties of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate?

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate has a molecular weight of 720.94 g/mol, XLogP of 7.20, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate is sourced from PubChem (CID 91530402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).