tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

C38H57N3O6S — CID 18031340

IUPACtert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N3O6S/c1-26(2)21-22-27(3)41(34(43)30(23-24-48-10)40-36(45)47-38(7,8)9)32(29-19-15-12-16-20-29)33(42)39-31(35(44)46-37(4,5)6)25-28-17-13-11-14-18-28/h11-20,26-27,30-32H,21-25H2,1-10H3,(H,39,42)(H,40,45)
InChIKeyLZWDOQJIUYRYBP-UHFFFAOYSA-N
MW683.96 g/mol
LogP7.10
Rot. Bonds16

About tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18031340) has the molecular formula C38H57N3O6S and a molecular weight of 683.96 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
PubChem CID18031340
Molecular FormulaC38H57N3O6S
Molecular Weight683.96 g/mol
Exact Mass683.40
IUPAC Nametert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C38H57N3O6S/c1-26(2)21-22-27(3)41(34(43)30(23-24-48-10)40-36(45)47-38(7,8)9)32(29-19-15-12-16-20-29)33(42)39-31(35(44)46-37(4,5)6)25-28-17-13-11-14-18-28/h11-20,26-27,30-32H,21-25H2,1-10H3,(H,39,42)(H,40,45)
InChIKeyLZWDOQJIUYRYBP-UHFFFAOYSA-N
XLogP7.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.96
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18031460
tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18217407
tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18014330
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031338
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18054215
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-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18030575
tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217324
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18026720
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-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031376
tert-butyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18031340) is tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The InChIKey is LZWDOQJIUYRYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6S/c1-26(2)21-22-27(3)41(34(43)30(23-24-48-10)40-36(45)47-38(7,8)9)32(29-19-15-12-16-20-29)33(42)39-31(35(44)46-37(4,5)6)25-28-17-13-11-14-18-28/h11-20,26-27,30-32H,21-25H2,1-10H3,(H,39,42)(H,40,45).
What are the key properties of tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 683.96 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18031340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).