tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate

C42H55N6O11+ — CID 146611536

About tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 146611536) has the molecular formula C42H55N6O11+ and a molecular weight of 819.93 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 146611536
• Molecular Formula: C42H55N6O11+
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.39
• IUPAC Name: tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(NC(=O)c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C42H54N6O11/c1-40(2,3)56-37(52)33(59-48-35(50)31-13-10-11-14-32(31)36(48)51)26-55-30-17-15-28(16-18-30)34(49)44-29-24-46(20-12-19-43-38(53)57-41(4,5)6)47(25-29)23-27-21-45(22-27)39(54)58-42(7,8)9/h10-11,13-18,24-25,27,33H,12,19-23,26H2,1-9H3,(H-,43,44,49,53)/p+1/t33-/m0/s1
• InChIKey: NARUXBNPHDEWGY-XIFFEERXSA-O
• XLogP: 5.13
• TPSA: 187.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate (CID 146611536) is tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)NCCCn1cc(NC(=O)c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is NARUXBNPHDEWGY-XIFFEERXSA-O. The full InChI is InChI=1S/C42H54N6O11/c1-40(2,3)56-37(52)33(59-48-35(50)31-13-10-11-14-32(31)36(48)51)26-55-30-17-15-28(16-18-30)34(49)44-29-24-46(20-12-19-43-38(53)57-41(4,5)6)47(25-29)23-27-21-45(22-27)39(54)58-42(7,8)9/h10-11,13-18,24-25,27,33H,12,19-23,26H2,1-9H3,(H-,43,44,49,53)/p+1/t33-/m0/s1.

What are the key properties of tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 819.93 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[[4-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]benzoyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146611536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).