tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C39H72FN7O10 — CID 54233803

About tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 54233803) has the molecular formula C39H72FN7O10 and a molecular weight of 818.04 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 54233803
• Molecular Formula: C39H72FN7O10
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.53
• IUPAC Name: tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N(F)CCCCCCCCNC(=O)CC(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H72FN7O10/c1-36(2,3)54-32(50)43-24-21-26-46(35(53)57-39(10,11)12)25-20-18-23-42-30(49)28-29(48)41-22-17-15-13-14-16-19-27-47(40)31(44-33(51)55-37(4,5)6)45-34(52)56-38(7,8)9/h13-28H2,1-12H3,(H,41,48)(H,42,49)(H,43,50)(H,44,45,51,52)
• InChIKey: QLCRFSXMQJFKCR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 206.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	6.88
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 54233803) is tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N(F)CCCCCCCCNC(=O)CC(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is QLCRFSXMQJFKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72FN7O10/c1-36(2,3)54-32(50)43-24-21-26-46(35(53)57-39(10,11)12)25-20-18-23-42-30(49)28-29(48)41-22-17-15-13-14-16-19-27-47(40)31(44-33(51)55-37(4,5)6)45-34(52)56-38(7,8)9/h13-28H2,1-12H3,(H,41,48)(H,42,49)(H,43,50)(H,44,45,51,52).

What are the key properties of tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 818.04 g/mol, XLogP of 6.88, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 54233803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).