tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate

C39H78N2O5 — CID 134242426

IUPACtert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)CCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-44-35-36(34-41-37(42)30-31-40-38(43)46-39(3,4)5)45-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3,(H,40,43)(H,41,42)
InChIKeyJKRWNDRABJIOMG-UHFFFAOYSA-N
MW655.06 g/mol
LogP10.82
Rot. Bonds34

About tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate (PubChem CID 134242426) has the molecular formula C39H78N2O5 and a molecular weight of 655.06 g/mol. Its IUPAC name is tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
PubChem CID134242426
Molecular FormulaC39H78N2O5
Molecular Weight655.06 g/mol
Exact Mass654.59
IUPAC Nametert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)CCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-44-35-36(34-41-37(42)30-31-40-38(43)46-39(3,4)5)45-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3,(H,40,43)(H,41,42)
InChIKeyJKRWNDRABJIOMG-UHFFFAOYSA-N
XLogP10.82
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate
CID 10581319
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate
CID 146204794
tert-butyl N-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]carbamate
CID 139351800
[(2R)-2,3-di(tetradecoxy)propyl] N-(3-ethoxy-3-methylbutyl)carbamate
CID 167077141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate (CID 134242426) is tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate is CCCCCCCCCCCCCCOCC(CNC(=O)CCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCC.
What is the InChIKey of tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate?
The InChIKey is JKRWNDRABJIOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-44-35-36(34-41-37(42)30-31-40-38(43)46-39(3,4)5)45-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3,(H,40,43)(H,41,42).
What are the key properties of tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate has a molecular weight of 655.06 g/mol, XLogP of 10.82, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 134242426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).