tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

C34H49N3O6S — CID 18026720

IUPACtert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C34H49N3O6S/c1-22-16-17-25(20-23(22)2)28(37(9)30(39)26(18-19-44-10)36-32(41)43-34(6,7)8)29(38)35-27(31(40)42-33(3,4)5)21-24-14-12-11-13-15-24/h11-17,20,26-28H,18-19,21H2,1-10H3,(H,35,38)(H,36,41)
InChIKeyPFEASCOMBULUPS-UHFFFAOYSA-N
MW627.85 g/mol
LogP5.52
Rot. Bonds12

About tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18026720) has the molecular formula C34H49N3O6S and a molecular weight of 627.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID18026720
Molecular FormulaC34H49N3O6S
Molecular Weight627.85 g/mol
Exact Mass627.33
IUPAC Nametert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C34H49N3O6S/c1-22-16-17-25(20-23(22)2)28(37(9)30(39)26(18-19-44-10)36-32(41)43-34(6,7)8)29(38)35-27(31(40)42-33(3,4)5)21-24-14-12-11-13-15-24/h11-17,20,26-28H,18-19,21H2,1-10H3,(H,35,38)(H,36,41)
InChIKeyPFEASCOMBULUPS-UHFFFAOYSA-N
XLogP5.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18026765
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18021020
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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18060740
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212706
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026721
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18058355
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18064625
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029975
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-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029105
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18026720) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is PFEASCOMBULUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6S/c1-22-16-17-25(20-23(22)2)28(37(9)30(39)26(18-19-44-10)36-32(41)43-34(6,7)8)29(38)35-27(31(40)42-33(3,4)5)21-24-14-12-11-13-15-24/h11-17,20,26-28H,18-19,21H2,1-10H3,(H,35,38)(H,36,41).
What are the key properties of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 627.85 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18026720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).