tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate

C29H46N2O3 — CID 87384147

IUPACtert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyQRTQQQCXSWDEFN-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.11
Rot. Bonds17

About tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate

tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate (PubChem CID 87384147) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate
PubChem CID87384147
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Nametert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyQRTQQQCXSWDEFN-UHFFFAOYSA-N
XLogP7.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylamino)-ethyl]-amide
CID 53374072
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 58416605
tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate
CID 169210997
tert-butyl N-[3-[[(E)-2-(1,1-difluoroethyl)-2-fluoropent-3-enoyl]amino]propyl]carbamate
CID 156447696
tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
CID 23548897
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 57169591
tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate
CID 59153795
tert-butyl 4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate
CID 59193214
tert-butyl 4-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperazine-1-carboxylate
CID 67493434
Tert-butyl 4-docosa-4,7,10,13,16,19-hexaenoylpiperazine-1-carboxylate
CID 67493435
(4E,7E,10E,13E,16E,19E)-N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 72192062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate (CID 87384147) is tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate?
The InChIKey is QRTQQQCXSWDEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate?
tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate has a molecular weight of 470.70 g/mol, XLogP of 7.11, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate is sourced from PubChem (CID 87384147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).