2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

C22H40N4O5S2 — CID 155934068

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H40N4O5S2/c1-6-32-14-9-25(10-15-33-7-2)16-19-17-26(18-24-19)21(28)30-13-12-29-11-8-23-20(27)31-22(3,4)5/h17-18H,6-16H2,1-5H3,(H,23,27)
InChIKeyPWROHEKDQXWAHH-UHFFFAOYSA-N
MW504.72 g/mol
LogP3.72
Rot. Bonds16

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (PubChem CID 155934068) has the molecular formula C22H40N4O5S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
PubChem CID155934068
Molecular FormulaC22H40N4O5S2
Molecular Weight504.72 g/mol
Exact Mass504.24
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H40N4O5S2/c1-6-32-14-9-25(10-15-33-7-2)16-19-17-26(18-24-19)21(28)30-13-12-29-11-8-23-20(27)31-22(3,4)5/h17-18H,6-16H2,1-5H3,(H,23,27)
InChIKeyPWROHEKDQXWAHH-UHFFFAOYSA-N
XLogP3.72
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934069
Ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934072
2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
CID 142842175
Ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate
CID 143754928
tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate
CID 164540677
Tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]imidazole-1-carboxylate
CID 176241845
tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate
CID 103880893
tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate
CID 104944033
4-[[5-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106384025
Tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249498
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256905
Tert-butyl 3-[[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]methyl]morpholine-4-carboxylate
CID 113936266

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (CID 155934068) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is CCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The InChIKey is PWROHEKDQXWAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O5S2/c1-6-32-14-9-25(10-15-33-7-2)16-19-17-26(18-24-19)21(28)30-13-12-29-11-8-23-20(27)31-22(3,4)5/h17-18H,6-16H2,1-5H3,(H,23,27).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate has a molecular weight of 504.72 g/mol, XLogP of 3.72, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 155934068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).