tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate

C33H64N8O8 — CID 54021204

About tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate

tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate (PubChem CID 54021204) has the molecular formula C33H64N8O8 and a molecular weight of 700.92 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate
• PubChem CID: 54021204
• Molecular Formula: C33H64N8O8
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.48
• IUPAC Name: tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate
• SMILES: CC(CCNCCCCNC(=O)NCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H64N8O8/c1-24(39-28(44)47-31(2,3)4)17-22-34-18-15-16-21-37-27(43)38-23-25(42)35-19-13-11-12-14-20-36-26(40-29(45)48-32(5,6)7)41-30(46)49-33(8,9)10/h24,34H,11-23H2,1-10H3,(H,35,42)(H,39,44)(H2,37,38,43)(H2,36,40,41,45,46)
• InChIKey: KZAXOOLAFGDZBE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 209.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
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': '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-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate (CID 54021204) is tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate is CC(CCNCCCCNC(=O)NCC(=O)NCCCCCCN=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-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate?

The InChIKey is KZAXOOLAFGDZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N8O8/c1-24(39-28(44)47-31(2,3)4)17-22-34-18-15-16-21-37-27(43)38-23-25(42)35-19-13-11-12-14-20-36-26(40-29(45)48-32(5,6)7)41-30(46)49-33(8,9)10/h24,34H,11-23H2,1-10H3,(H,35,42)(H,39,44)(H2,37,38,43)(H2,36,40,41,45,46).

What are the key properties of tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate?

tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate has a molecular weight of 700.92 g/mol, XLogP of 4.04, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate is sourced from PubChem (CID 54021204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).