methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

C21H28N4O4 — CID 129168024

About methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 129168024) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
• PubChem CID: 129168024
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2cn(-c3ccccn3)cn2)C[C@@H]1CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28N4O4/c1-20(2,3)29-19(27)23-11-7-8-15-12-21(15,18(26)28-4)16-13-25(14-24-16)17-9-5-6-10-22-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,23,27)/t15-,21?/m0/s1
• InChIKey: MYOLFOJKZCMKDQ-ZDGMYTEDSA-N
• XLogP: 3.00
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The IUPAC name of methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (CID 129168024) is methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.

What is the SMILES notation for methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The canonical SMILES for methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2cn(-c3ccccn3)cn2)C[C@@H]1CCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The InChIKey is MYOLFOJKZCMKDQ-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)29-19(27)23-11-7-8-15-12-21(15,18(26)28-4)16-13-25(14-24-16)17-9-5-6-10-22-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,23,27)/t15-,21?/m0/s1.

What are the key properties of methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-pyridin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 129168024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).