tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate

C28H33N3O7S — CID 155272432

IUPACtert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate
SMILESCCSC(=O)N(N1C(=O)c2ccccc2C1=O)C(CCCOC(N)=O)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33N3O7S/c1-5-39-26(36)31(30-22(32)20-14-9-10-15-21(20)23(30)33)28(16-11-17-37-25(29)35,24(34)38-27(2,3)4)18-19-12-7-6-8-13-19/h6-10,12-15H,5,11,16-18H2,1-4H3,(H2,29,35)
InChIKeyWXRNQWBPUNFDBM-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.57
Rot. Bonds10

About tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate

tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate (PubChem CID 155272432) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate
PubChem CID155272432
Molecular FormulaC28H33N3O7S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Nametert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate
SMILESCCSC(=O)N(N1C(=O)c2ccccc2C1=O)C(CCCOC(N)=O)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33N3O7S/c1-5-39-26(36)31(30-22(32)20-14-9-10-15-21(20)23(30)33)28(16-11-17-37-25(29)35,24(34)38-27(2,3)4)18-19-12-7-6-8-13-19/h6-10,12-15H,5,11,16-18H2,1-4H3,(H2,29,35)
InChIKeyWXRNQWBPUNFDBM-UHFFFAOYSA-N
XLogP4.57
TPSA136.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
CID 162052619
S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155637516
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate
CID 155269264
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate?
The IUPAC name of tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate (CID 155272432) is tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate?
The canonical SMILES for tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate is CCSC(=O)N(N1C(=O)c2ccccc2C1=O)C(CCCOC(N)=O)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate?
The InChIKey is WXRNQWBPUNFDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-5-39-26(36)31(30-22(32)20-14-9-10-15-21(20)23(30)33)28(16-11-17-37-25(29)35,24(34)38-27(2,3)4)18-19-12-7-6-8-13-19/h6-10,12-15H,5,11,16-18H2,1-4H3,(H2,29,35).
What are the key properties of tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate?
tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate has a molecular weight of 555.65 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate is sourced from PubChem (CID 155272432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).