tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C35H48N6O8 — CID 135499706

About tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135499706) has the molecular formula C35H48N6O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 135499706
• Molecular Formula: C35H48N6O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.35
• IUPAC Name: tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc2c(c1)Cc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H48N6O8/c1-32(2,3)46-28(42)38-26(39-29(43)47-33(4,5)6)36-22-13-15-24-20(18-22)17-21-19-23(14-16-25(21)24)37-27(40-30(44)48-34(7,8)9)41-31(45)49-35(10,11)12/h13-16,18-19H,17H2,1-12H3,(H2,36,38,39,42,43)(H2,37,40,41,44,45)
• InChIKey: SUQARWSXULIXMI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 178.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
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-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135499706) is tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc2c(c1)Cc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-2)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is SUQARWSXULIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O8/c1-32(2,3)46-28(42)38-26(39-29(43)47-33(4,5)6)36-22-13-15-24-20(18-22)17-21-19-23(14-16-25(21)24)37-27(40-30(44)48-34(7,8)9)41-31(45)49-35(10,11)12/h13-16,18-19H,17H2,1-12H3,(H2,36,38,39,42,43)(H2,37,40,41,44,45).

What are the key properties of tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 680.80 g/mol, XLogP of 7.33, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135499706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).