tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

C42H55N5O12 — CID 129250759

About tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (PubChem CID 129250759) has the molecular formula C42H55N5O12 and a molecular weight of 821.92 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
• PubChem CID: 129250759
• Molecular Formula: C42H55N5O12
• Molecular Weight: 821.92 g/mol
• Exact Mass: 821.38
• IUPAC Name: tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H55N5O12/c1-39(2,3)55-34(50)31(59-47-32(48)28-16-13-14-17-29(28)33(47)49)25-54-27-20-18-26(19-21-27)30-24-45(23-15-22-43-36(51)56-40(4,5)6)35(44-30)46(37(52)57-41(7,8)9)38(53)58-42(10,11)12/h13-14,16-21,24,31H,15,22-23,25H2,1-12H3,(H,43,51)/t31-/m0/s1
• InChIKey: INRGNBQNTWTYHK-HKBQPEDESA-N
• XLogP: 7.46
• TPSA: 194.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.92
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (CID 129250759) is tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?

The InChIKey is INRGNBQNTWTYHK-HKBQPEDESA-N. The full InChI is InChI=1S/C42H55N5O12/c1-39(2,3)55-34(50)31(59-47-32(48)28-16-13-14-17-29(28)33(47)49)25-54-27-20-18-26(19-21-27)30-24-45(23-15-22-43-36(51)56-40(4,5)6)35(44-30)46(37(52)57-41(7,8)9)38(53)58-42(10,11)12/h13-14,16-21,24,31H,15,22-23,25H2,1-12H3,(H,43,51)/t31-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?

tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate has a molecular weight of 821.92 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is sourced from PubChem (CID 129250759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).