benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

C25H38N6O7 — CID 170458255

About benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 170458255) has the molecular formula C25H38N6O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
• PubChem CID: 170458255
• Molecular Formula: C25H38N6O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.28
• IUPAC Name: benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
• SMILES: CC1CCN(C(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C)C(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C25H38N6O7/c1-17-12-14-30(20(15-17)22(33)37-16-18-9-6-5-7-10-18)21(32)19(28-24(34)38-25(2,3)4)11-8-13-27-23(26)29-31(35)36/h5-7,9-10,17,19-20H,8,11-16H2,1-4H3,(H,28,34)(H3,26,27,29)
• InChIKey: FFCCNRNUQHWPRG-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 178.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?

The IUPAC name of benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (CID 170458255) is benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.

What is the SMILES notation for benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?

The canonical SMILES for benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate is CC1CCN(C(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C)C(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?

The InChIKey is FFCCNRNUQHWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O7/c1-17-12-14-30(20(15-17)22(33)37-16-18-9-6-5-7-10-18)21(32)19(28-24(34)38-25(2,3)4)11-8-13-27-23(26)29-31(35)36/h5-7,9-10,17,19-20H,8,11-16H2,1-4H3,(H,28,34)(H3,26,27,29).

What are the key properties of benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?

benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 170458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).