tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate

C32H45N3O7 — CID 18032390

IUPACtert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C32H45N3O7/c1-20-15-16-23(21(2)17-20)26(35(9)28(38)25(19-36)34-30(40)42-32(6,7)8)27(37)33-24(29(39)41-31(3,4)5)18-22-13-11-10-12-14-22/h10-17,24-26,36H,18-19H2,1-9H3,(H,33,37)(H,34,40)
InChIKeyFINLOZSVVNGKJP-UHFFFAOYSA-N
MW583.73 g/mol
LogP3.76
Rot. Bonds10

About tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18032390) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID18032390
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Nametert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C32H45N3O7/c1-20-15-16-23(21(2)17-20)26(35(9)28(38)25(19-36)34-30(40)42-32(6,7)8)27(37)33-24(29(39)41-31(3,4)5)18-22-13-11-10-12-14-22/h10-17,24-26,36H,18-19H2,1-9H3,(H,33,37)(H,34,40)
InChIKeyFINLOZSVVNGKJP-UHFFFAOYSA-N
XLogP3.76
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 53.76
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-[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-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
CID 18037235
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18015290
tert-butyl 2-[[2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18055025
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18032270
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034535
tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18024125
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18010160
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212678
tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18041795
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate (CID 18032390) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is FINLOZSVVNGKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-20-15-16-23(21(2)17-20)26(35(9)28(38)25(19-36)34-30(40)42-32(6,7)8)27(37)33-24(29(39)41-31(3,4)5)18-22-13-11-10-12-14-22/h10-17,24-26,36H,18-19H2,1-9H3,(H,33,37)(H,34,40).
What are the key properties of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18032390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).