tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H34N4O4S — CID 18055884

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N4O4S/c1-15-9-8-10-16(13-15)18(19(28)26-22(2,3)4)27(12-11-24)20(29)17(14-32)25-21(30)31-23(5,6)7/h8-10,13,17-18,32H,12,14H2,1-7H3,(H,25,30)(H,26,28)
InChIKeyKKVZVZWKSIZQPX-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055884) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055884
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N4O4S/c1-15-9-8-10-16(13-15)18(19(28)26-22(2,3)4)27(12-11-24)20(29)17(14-32)25-21(30)31-23(5,6)7/h8-10,13,17-18,32H,12,14H2,1-7H3,(H,25,30)(H,26,28)
InChIKeyKKVZVZWKSIZQPX-UHFFFAOYSA-N
XLogP3.13
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055883
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033114
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033174
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044439
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055434
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18055987
tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056006
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058479
tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050193
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033234
tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055906
tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055884) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is KKVZVZWKSIZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-15-9-8-10-16(13-15)18(19(28)26-22(2,3)4)27(12-11-24)20(29)17(14-32)25-21(30)31-23(5,6)7/h8-10,13,17-18,32H,12,14H2,1-7H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 462.62 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).