tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate

C23H42N4O5 — CID 166670735

About tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate

tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate (PubChem CID 166670735) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate
• PubChem CID: 166670735
• Molecular Formula: C23H42N4O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.32
• IUPAC Name: tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate
• SMILES: C=CCN(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)NC=NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H42N4O5/c1-8-16-27(19(28)25-18-26-21(30)32-23(5,6)7)17-14-12-10-9-11-13-15-24-20(29)31-22(2,3)4/h8,18H,1,9-17H2,2-7H3,(H,24,29)(H,25,26,28,30)
• InChIKey: FTUSGLPBUJSRNA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate (CID 166670735) is tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate is C=CCN(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)NC=NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate?

The InChIKey is FTUSGLPBUJSRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O5/c1-8-16-27(19(28)25-18-26-21(30)32-23(5,6)7)17-14-12-10-9-11-13-15-24-20(29)31-22(2,3)4/h8,18H,1,9-17H2,2-7H3,(H,24,29)(H,25,26,28,30).

What are the key properties of tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate?

tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate has a molecular weight of 454.61 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate is sourced from PubChem (CID 166670735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).