tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate

C33H49N5O10 — CID 162352872

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate (PubChem CID 162352872) has the molecular formula C33H49N5O10 and a molecular weight of 675.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 162352872
• Molecular Formula: C33H49N5O10
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.35
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN(CCCOC2CCCCO2)C(=O)Cn2ccnc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H49N5O10/c1-32(2,3)47-29(40)26(35-31(41)48-33(4,5)6)22-24-11-13-25(14-12-24)44-21-18-36(16-9-20-46-28-10-7-8-19-45-28)27(39)23-37-17-15-34-30(37)38(42)43/h11-15,17,26,28H,7-10,16,18-23H2,1-6H3,(H,35,41)/t26-,28?/m0/s1
• InChIKey: XULBZAOXZDPCJT-QODXOHEASA-N
• XLogP: 4.41
• TPSA: 173.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate (CID 162352872) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN(CCCOC2CCCCO2)C(=O)Cn2ccnc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate?

The InChIKey is XULBZAOXZDPCJT-QODXOHEASA-N. The full InChI is InChI=1S/C33H49N5O10/c1-32(2,3)47-29(40)26(35-31(41)48-33(4,5)6)22-24-11-13-25(14-12-24)44-21-18-36(16-9-20-46-28-10-7-8-19-45-28)27(39)23-37-17-15-34-30(37)38(42)43/h11-15,17,26,28H,7-10,16,18-23H2,1-6H3,(H,35,41)/t26-,28?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 675.78 g/mol, XLogP of 4.41, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 162352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).