tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate

C36H42N6O11 — CID 154350767

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate (PubChem CID 154350767) has the molecular formula C36H42N6O11 and a molecular weight of 734.76 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate
• PubChem CID: 154350767
• Molecular Formula: C36H42N6O11
• Molecular Weight: 734.76 g/mol
• Exact Mass: 734.29
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(CCc1ccc(OCCC2Oc3cc([N+](=O)[O-])ccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H42N6O11/c1-35(2,3)52-33(44)38-32(37)39(34(45)53-36(4,5)6)19-17-23-9-14-27(15-10-23)50-20-18-29-31(43)40(22-24-7-11-25(12-8-24)41(46)47)28-16-13-26(42(48)49)21-30(28)51-29/h7-16,21,29H,17-20,22H2,1-6H3,(H2,37,38,44)
• InChIKey: MMQAIAGSZFXZCR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 216.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.76
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate (CID 154350767) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCc1ccc(OCCC2Oc3cc([N+](=O)[O-])ccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate?

The InChIKey is MMQAIAGSZFXZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O11/c1-35(2,3)52-33(44)38-32(37)39(34(45)53-36(4,5)6)19-17-23-9-14-27(15-10-23)50-20-18-29-31(43)40(22-24-7-11-25(12-8-24)41(46)47)28-16-13-26(42(48)49)21-30(28)51-29/h7-16,21,29H,17-20,22H2,1-6H3,(H2,37,38,44).

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate has a molecular weight of 734.76 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 154350767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).