tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C36H51N3O6S — CID 18029105

IUPACtert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C36H51N3O6S/c1-24-14-12-17-26(22-24)30(31(40)37-29(33(42)44-35(2,3)4)23-25-15-10-9-11-16-25)39(27-18-13-19-27)32(41)28(20-21-46-8)38-34(43)45-36(5,6)7/h9-12,14-17,22,27-30H,13,18-21,23H2,1-8H3,(H,37,40)(H,38,43)
InChIKeyJGZHIBMZPQUZFF-UHFFFAOYSA-N
MW653.89 g/mol
LogP6.13
Rot. Bonds13

About tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18029105) has the molecular formula C36H51N3O6S and a molecular weight of 653.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18029105
Molecular FormulaC36H51N3O6S
Molecular Weight653.89 g/mol
Exact Mass653.35
IUPAC Nametert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C36H51N3O6S/c1-24-14-12-17-26(22-24)30(31(40)37-29(33(42)44-35(2,3)4)23-25-15-10-9-11-16-25)39(27-18-13-19-27)32(41)28(20-21-46-8)38-34(43)45-36(5,6)7/h9-12,14-17,22,27-30H,13,18-21,23H2,1-8H3,(H,37,40)(H,38,43)
InChIKeyJGZHIBMZPQUZFF-UHFFFAOYSA-N
XLogP6.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029225
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215097
tert-butyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029390
tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18028190
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012035
tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18031670
tert-butyl N-[1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027908
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029101
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027960
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18057785
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213950
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18029105) is tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JGZHIBMZPQUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O6S/c1-24-14-12-17-26(22-24)30(31(40)37-29(33(42)44-35(2,3)4)23-25-15-10-9-11-16-25)39(27-18-13-19-27)32(41)28(20-21-46-8)38-34(43)45-36(5,6)7/h9-12,14-17,22,27-30H,13,18-21,23H2,1-8H3,(H,37,40)(H,38,43).
What are the key properties of tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 653.89 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).