tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate

C34H41N3O5S — CID 131732136

IUPACtert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
SMILESC=CCOC(=O)NCCN(CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O5S/c1-5-24-41-31(39)36-21-23-37(32(40)42-33(2,3)4)26-30(38)35-22-25-43-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h5-20H,1,21-26H2,2-4H3,(H,35,38)(H,36,39)
InChIKeyMYSPNIGFVQPPER-UHFFFAOYSA-N
MW603.78 g/mol
LogP5.98
Rot. Bonds14

About tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate

tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate (PubChem CID 131732136) has the molecular formula C34H41N3O5S and a molecular weight of 603.78 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
PubChem CID131732136
Molecular FormulaC34H41N3O5S
Molecular Weight603.78 g/mol
Exact Mass603.28
IUPAC Nametert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
SMILESC=CCOC(=O)NCCN(CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O5S/c1-5-24-41-31(39)36-21-23-37(32(40)42-33(2,3)4)26-30(38)35-22-25-43-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h5-20H,1,21-26H2,2-4H3,(H,35,38)(H,36,39)
InChIKeyMYSPNIGFVQPPER-UHFFFAOYSA-N
XLogP5.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
CID 101062682
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)hexanoyl]-[(E)-1-tritylsulfanylbut-2-en-2-yl]amino]acetic acid
CID 177388985
tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one
CID 157338476
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoic acid
CID 54534542
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
tert-butyl (2S)-2-amino-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(2-tritylsulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoate
CID 137456281
tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]-N-(2-hydroxypropyl)carbamate
CID 91477046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate (CID 131732136) is tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate is C=CCOC(=O)NCCN(CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate?
The InChIKey is MYSPNIGFVQPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-5-24-41-31(39)36-21-23-37(32(40)42-33(2,3)4)26-30(38)35-22-25-43-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h5-20H,1,21-26H2,2-4H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate?
tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate has a molecular weight of 603.78 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 131732136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).