tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

C33H47N3O7 — CID 18034220

IUPACtert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C33H47N3O7/c1-9-19-36(29(39)26(21-37)35-31(41)43-33(6,7)8)27(24-18-14-13-15-22(24)2)28(38)34-25(30(40)42-32(3,4)5)20-23-16-11-10-12-17-23/h10-18,25-27,37H,9,19-21H2,1-8H3,(H,34,38)(H,35,41)
InChIKeyDAIUARDWVPXVCV-UHFFFAOYSA-N
MW597.75 g/mol
LogP4.23
Rot. Bonds12

About tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18034220) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18034220
Molecular FormulaC33H47N3O7
Molecular Weight597.75 g/mol
Exact Mass597.34
IUPAC Nametert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C33H47N3O7/c1-9-19-36(29(39)26(21-37)35-31(41)43-33(6,7)8)27(24-18-14-13-15-22(24)2)28(38)34-25(30(40)42-32(3,4)5)20-23-16-11-10-12-17-23/h10-18,25-27,37H,9,19-21H2,1-8H3,(H,34,38)(H,35,41)
InChIKeyDAIUARDWVPXVCV-UHFFFAOYSA-N
XLogP4.23
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18034385
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18068420
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033365
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034250
tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037505
tert-butyl 2-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18035810
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18212232
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
CID 18037850
tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18014555
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18066140
tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037385
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18054065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18034220) is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is DAIUARDWVPXVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-9-19-36(29(39)26(21-37)35-31(41)43-33(6,7)8)27(24-18-14-13-15-22(24)2)28(38)34-25(30(40)42-32(3,4)5)20-23-16-11-10-12-17-23/h10-18,25-27,37H,9,19-21H2,1-8H3,(H,34,38)(H,35,41).
What are the key properties of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 597.75 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).