tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate

C49H98N2O5S — CID 10581319

IUPACtert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCC(=O)NCCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H98N2O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-54-44-46(45-57-43-38-47(52)50-39-40-51-48(53)56-49(3,4)5)55-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3,(H,50,52)(H,51,53)
InChIKeyJWPQYERKVQZJRQ-UHFFFAOYSA-N
MW827.40 g/mol
LogP14.68
Rot. Bonds45

About tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate

tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate (PubChem CID 10581319) has the molecular formula C49H98N2O5S and a molecular weight of 827.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate
PubChem CID10581319
Molecular FormulaC49H98N2O5S
Molecular Weight827.40 g/mol
Exact Mass826.72
IUPAC Nametert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCC(=O)NCCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H98N2O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-54-44-46(45-57-43-38-47(52)50-39-40-51-48(53)56-49(3,4)5)55-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3,(H,50,52)(H,51,53)
InChIKeyJWPQYERKVQZJRQ-UHFFFAOYSA-N
XLogP14.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 514.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
CID 134242426
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate
CID 10582365
2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 90284934
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 169032320
8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
CID 175420723
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
[(2R)-2,3-dioctadecoxypropyl] N-[6-[3-(3-ethyl-1-hydroxypentan-3-yl)oxypropylamino]-6-oxohexyl]carbamate
CID 126633451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate (CID 10581319) is tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(CSCCC(=O)NCCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate?
The InChIKey is JWPQYERKVQZJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-54-44-46(45-57-43-38-47(52)50-39-40-51-48(53)56-49(3,4)5)55-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3,(H,50,52)(H,51,53).
What are the key properties of tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate?
tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate has a molecular weight of 827.40 g/mol, XLogP of 14.68, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate is sourced from PubChem (CID 10581319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).