tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C38H62N4O9Si — CID 174144982

About tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 174144982) has the molecular formula C38H62N4O9Si and a molecular weight of 747.02 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
• PubChem CID: 174144982
• Molecular Formula: C38H62N4O9Si
• Molecular Weight: 747.02 g/mol
• Exact Mass: 746.43
• IUPAC Name: tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](Cn1cc(-c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O3)cn1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H62N4O9Si/c1-34(2,3)47-31(43)38(13,51-41-33(45)49-36(7,8)9)30-19-17-26-20-25(16-18-29(26)46-30)27-21-40-42(23-27)24-28(50-52(14,15)37(10,11)12)22-39-32(44)48-35(4,5)6/h16,18,20-21,23,28,30H,17,19,22,24H2,1-15H3,(H,39,44)(H,41,45)/t28-,30+,38?/m0/s1
• InChIKey: LQYGLNFMJLPPSL-HVJFTPPDSA-N
• XLogP: 7.72
• TPSA: 148.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.02
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?

The IUPAC name of tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 174144982) is tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

What is the SMILES notation for tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?

The canonical SMILES for tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is CC(C)(C)OC(=O)NC[C@@H](Cn1cc(-c2ccc3c(c2)CC[C@H](C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O3)cn1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?

The InChIKey is LQYGLNFMJLPPSL-HVJFTPPDSA-N. The full InChI is InChI=1S/C38H62N4O9Si/c1-34(2,3)47-31(43)38(13,51-41-33(45)49-36(7,8)9)30-19-17-26-20-25(16-18-29(26)46-30)27-21-40-42(23-27)24-28(50-52(14,15)37(10,11)12)22-39-32(44)48-35(4,5)6/h16,18,20-21,23,28,30H,17,19,22,24H2,1-15H3,(H,39,44)(H,41,45)/t28-,30+,38?/m0/s1.

What are the key properties of tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?

tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 747.02 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R)-6-[1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 174144982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).