tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate

C27H45N5O9 — CID 162352874

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate (PubChem CID 162352874) has the molecular formula C27H45N5O9 and a molecular weight of 583.68 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate
• PubChem CID: 162352874
• Molecular Formula: C27H45N5O9
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.32
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate
• SMILES: CC(C)(C)OC(=O)NC(CC(CCCOC1CCCCO1)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H45N5O9/c1-26(2,3)40-23(34)20(30-25(35)41-27(4,5)6)18-19(10-9-17-39-21-11-7-8-16-38-21)22(33)28-12-14-31-15-13-29-24(31)32(36)37/h13,15,19-21H,7-12,14,16-18H2,1-6H3,(H,28,33)(H,30,35)
• InChIKey: DYPBCYZWEYJNOI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 173.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate?

The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate (CID 162352874) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate.

What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate?

The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate is CC(C)(C)OC(=O)NC(CC(CCCOC1CCCCO1)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate?

The InChIKey is DYPBCYZWEYJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O9/c1-26(2,3)40-23(34)20(30-25(35)41-27(4,5)6)18-19(10-9-17-39-21-11-7-8-16-38-21)22(33)28-12-14-31-15-13-29-24(31)32(36)37/h13,15,19-21H,7-12,14,16-18H2,1-6H3,(H,28,33)(H,30,35).

What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate?

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate has a molecular weight of 583.68 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate is sourced from PubChem (CID 162352874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).