methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C32H47ClN6O6 — CID 167554169

About methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 167554169) has the molecular formula C32H47ClN6O6 and a molecular weight of 647.22 g/mol. Its IUPAC name is methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• PubChem CID: 167554169
• Molecular Formula: C32H47ClN6O6
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.32
• IUPAC Name: methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• SMILES: C.COC(=O)[C@@H](Cc1cc(C)c2c(cnn2C)c1)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1cc(C)c2c(cnn2C)c1.Cl
• InChI: InChI=1S/C18H25N3O4.C13H17N3O2.CH4.ClH/c1-11-7-12(8-13-10-19-21(5)15(11)13)9-14(16(22)24-6)20-17(23)25-18(2,3)4;1-8-4-9(6-11(14)13(17)18-3)5-10-7-15-16(2)12(8)10;;/h7-8,10,14H,9H2,1-6H3,(H,20,23);4-5,7,11H,6,14H2,1-3H3;1H4;1H/t14-;11-;;/m11../s1
• InChIKey: DOPPPBQZHRTWBB-AETSRAJNSA-N
• XLogP: 4.47
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The IUPAC name of methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 167554169) is methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

What is the SMILES notation for methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The canonical SMILES for methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is C.COC(=O)[C@@H](Cc1cc(C)c2c(cnn2C)c1)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1cc(C)c2c(cnn2C)c1.Cl.

What is the InChIKey of methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

The InChIKey is DOPPPBQZHRTWBB-AETSRAJNSA-N. The full InChI is InChI=1S/C18H25N3O4.C13H17N3O2.CH4.ClH/c1-11-7-12(8-13-10-19-21(5)15(11)13)9-14(16(22)24-6)20-17(23)25-18(2,3)4;1-8-4-9(6-11(14)13(17)18-3)5-10-7-15-16(2)12(8)10;;/h7-8,10,14H,9H2,1-6H3,(H,20,23);4-5,7,11H,6,14H2,1-3H3;1H4;1H/t14-;11-;;/m11../s1.

What are the key properties of methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?

methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 647.22 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2R)-2-amino-3-(1,7-dimethylindazol-5-yl)propanoate;methyl (2R)-3-(1,7-dimethylindazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 167554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).