tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H48N6O9 — CID 101358102

About tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 101358102) has the molecular formula C26H48N6O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 101358102
• Molecular Formula: C26H48N6O9
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.35
• IUPAC Name: tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCOCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H48N6O9/c1-23(2,3)38-19(33)29-17(30-20(34)39-24(4,5)6)27-13-15-37-16-14-28-18(31-21(35)40-25(7,8)9)32-22(36)41-26(10,11)12/h13-16H2,1-12H3,(H2,27,29,30,33,34)(H2,28,31,32,35,36)
• InChIKey: QRWXCIVLUVJGAS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 187.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 101358102) is tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

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

The canonical SMILES for tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCOCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is QRWXCIVLUVJGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O9/c1-23(2,3)38-19(33)29-17(30-20(34)39-24(4,5)6)27-13-15-37-16-14-28-18(31-21(35)40-25(7,8)9)32-22(36)41-26(10,11)12/h13-16H2,1-12H3,(H2,27,29,30,33,34)(H2,28,31,32,35,36).

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

tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 588.70 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 101358102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).