tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate

C37H50N5O10+ — CID 130407014

About tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate (PubChem CID 130407014) has the molecular formula C37H50N5O10+ and a molecular weight of 724.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate
• PubChem CID: 130407014
• Molecular Formula: C37H50N5O10+
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.36
• IUPAC Name: tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate
• SMILES: Cn1c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2c[n+]1CC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H49N5O10/c1-35(2,3)49-32(45)29(52-42-30(43)26-13-11-12-14-27(26)31(42)44)22-48-25-15-16-28-24(17-25)21-41(40(28)10)20-23(18-38-33(46)50-36(4,5)6)19-39-34(47)51-37(7,8)9/h11-17,21,23,29H,18-20,22H2,1-10H3,(H-,38,39,46,47)/p+1/t29-/m0/s1
• InChIKey: VBDAYKYCXIXBNO-LJAQVGFWSA-O
• XLogP: 4.45
• TPSA: 167.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	4.45
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate?

The IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate (CID 130407014) is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate.

What is the SMILES notation for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate?

The canonical SMILES for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate is Cn1c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2c[n+]1CC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate?

The InChIKey is VBDAYKYCXIXBNO-LJAQVGFWSA-O. The full InChI is InChI=1S/C37H49N5O10/c1-35(2,3)49-32(45)29(52-42-30(43)26-13-11-12-14-27(26)31(42)44)22-48-25-15-16-28-24(17-25)21-41(40(28)10)20-23(18-38-33(46)50-36(4,5)6)19-39-34(47)51-37(7,8)9/h11-17,21,23,29H,18-20,22H2,1-10H3,(H-,38,39,46,47)/p+1/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate?

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate has a molecular weight of 724.83 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate is sourced from PubChem (CID 130407014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).