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

C33H43N3O7S — CID 18027080

IUPACtert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C33H43N3O7S/c1-9-36(29(39)24(19-20-44-8)35-31(41)43-33(5,6)7)27(23-17-13-14-18-26(23)37)28(38)34-25(30(40)42-32(2,3)4)21-22-15-11-10-12-16-22/h1,10-18,24-25,27,37H,19-21H2,2-8H3,(H,34,38)(H,35,41)
InChIKeyAJMJBSNZPGGXLN-UHFFFAOYSA-N
MW625.79 g/mol
LogP4.57
Rot. Bonds12

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

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18027080) has the molecular formula C33H43N3O7S and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18027080
Molecular FormulaC33H43N3O7S
Molecular Weight625.79 g/mol
Exact Mass625.28
IUPAC Nametert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C33H43N3O7S/c1-9-36(29(39)24(19-20-44-8)35-31(41)43-33(5,6)7)27(23-17-13-14-18-26(23)37)28(38)34-25(30(40)42-32(2,3)4)21-22-15-11-10-12-16-22/h1,10-18,24-25,27,37H,19-21H2,2-8H3,(H,34,38)(H,35,41)
InChIKeyAJMJBSNZPGGXLN-UHFFFAOYSA-N
XLogP4.57
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.79
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18213057
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213066
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18055565
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-(2,5-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18213312
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18213327
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027239
tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18213207
tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18026960
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18063845
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18010085
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18027080) is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O.
What is the InChIKey of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is AJMJBSNZPGGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O7S/c1-9-36(29(39)24(19-20-44-8)35-31(41)43-33(5,6)7)27(23-17-13-14-18-26(23)37)28(38)34-25(30(40)42-32(2,3)4)21-22-15-11-10-12-16-22/h1,10-18,24-25,27,37H,19-21H2,2-8H3,(H,34,38)(H,35,41).
What are the key properties of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 625.79 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18027080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).