benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate

C23H34N2O4 — CID 11429562

IUPACbenzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate
SMILESC=CCCCN(C(=O)OCc1ccccc1)N(CCCC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4/c1-6-8-13-17-24(21(26)28-19-20-15-11-10-12-16-20)25(18-14-9-7-2)22(27)29-23(3,4)5/h6-7,10-12,15-16H,1-2,8-9,13-14,17-19H2,3-5H3
InChIKeyBAGSKFLOIJXAFT-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.71
Rot. Bonds10

About benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate (PubChem CID 11429562) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate
PubChem CID11429562
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate
SMILESC=CCCCN(C(=O)OCc1ccccc1)N(CCCC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4/c1-6-8-13-17-24(21(26)28-19-20-15-11-10-12-16-20)25(18-14-9-7-2)22(27)29-23(3,4)5/h6-7,10-12,15-16H,1-2,8-9,13-14,17-19H2,3-5H3
InChIKeyBAGSKFLOIJXAFT-UHFFFAOYSA-N
XLogP5.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate?
The IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate (CID 11429562) is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate.
What is the SMILES notation for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate?
The canonical SMILES for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate is C=CCCCN(C(=O)OCc1ccccc1)N(CCCC=C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate?
The InChIKey is BAGSKFLOIJXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-6-8-13-17-24(21(26)28-19-20-15-11-10-12-16-20)25(18-14-9-7-2)22(27)29-23(3,4)5/h6-7,10-12,15-16H,1-2,8-9,13-14,17-19H2,3-5H3.
What are the key properties of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate?
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate has a molecular weight of 402.54 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]-N-pent-4-enylcarbamate is sourced from PubChem (CID 11429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).