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

C23H42N4O5 — CID 166670735

IUPACtert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate
SMILESC=CCN(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)NC=NC(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyFTUSGLPBUJSRNA-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.01
Rot. Bonds12

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 Nametert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate
PubChem CID166670735
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Nametert-butyl N-[[[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl-prop-2-enylcarbamoyl]amino]methylidene]carbamate
SMILESC=CCN(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)NC=NC(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyFTUSGLPBUJSRNA-UHFFFAOYSA-N
XLogP5.01
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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).