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

C35H66FN7O8 — CID 54554743

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

tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate (PubChem CID 54554743) has the molecular formula C35H66FN7O8 and a molecular weight of 731.95 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
• PubChem CID: 54554743
• Molecular Formula: C35H66FN7O8
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.50
• IUPAC Name: tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
• SMILES: CC(CCNCCCCNC(=O)CC(=O)NCCCCCCCCN(F)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H66FN7O8/c1-26(40-30(46)49-33(2,3)4)19-23-37-20-16-17-22-39-28(45)25-27(44)38-21-15-13-11-12-14-18-24-43(36)29(41-31(47)50-34(5,6)7)42-32(48)51-35(8,9)10/h26,37H,11-25H2,1-10H3,(H,38,44)(H,39,45)(H,40,46)(H,41,42,47,48)
• InChIKey: ZMJRALLABBNTEA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 188.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate (CID 54554743) is tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate is CC(CCNCCCCNC(=O)CC(=O)NCCCCCCCCN(F)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-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate?

The InChIKey is ZMJRALLABBNTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66FN7O8/c1-26(40-30(46)49-33(2,3)4)19-23-37-20-16-17-22-39-28(45)25-27(44)38-21-15-13-11-12-14-18-24-43(36)29(41-31(47)50-34(5,6)7)42-32(48)51-35(8,9)10/h26,37H,11-25H2,1-10H3,(H,38,44)(H,39,45)(H,40,46)(H,41,42,47,48).

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

tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate has a molecular weight of 731.95 g/mol, XLogP of 5.62, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate is sourced from PubChem (CID 54554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).