tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C42H54N8O10 — CID 175843333

About tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 175843333) has the molecular formula C42H54N8O10 and a molecular weight of 830.94 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 175843333
• Molecular Formula: C42H54N8O10
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.40
• IUPAC Name: tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C42H54N8O10/c1-39(2,3)57-35(53)47-33(48-36(54)58-40(4,5)6)45-29-21-17-27(18-22-29)43-31(51)25-13-15-26(16-14-25)32(52)44-28-19-23-30(24-20-28)46-34(49-37(55)59-41(7,8)9)50-38(56)60-42(10,11)12/h13-24H,1-12H3,(H,43,51)(H,44,52)(H2,45,47,48,53,54)(H2,46,49,50,55,56)
• InChIKey: AHPXKEOMJFPUNB-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 236.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 175843333) is tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is AHPXKEOMJFPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O10/c1-39(2,3)57-35(53)47-33(48-36(54)58-40(4,5)6)45-29-21-17-27(18-22-29)43-31(51)25-13-15-26(16-14-25)32(52)44-28-19-23-30(24-20-28)46-34(49-37(55)59-41(7,8)9)50-38(56)60-42(10,11)12/h13-24H,1-12H3,(H,43,51)(H,44,52)(H2,45,47,48,53,54)(H2,46,49,50,55,56).

What are the key properties of tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 830.94 g/mol, XLogP of 8.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 175843333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).