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

C40H51N3O7 — CID 18068030

IUPACtert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C40H51N3O7/c1-25-13-12-16-31(26(25)2)34(35(45)41-33(37(47)49-39(3,4)5)24-27-14-10-9-11-15-27)43(29-19-20-29)36(46)32(42-38(48)50-40(6,7)8)23-28-17-21-30(44)22-18-28/h9-18,21-22,29,32-34,44H,19-20,23-24H2,1-8H3,(H,41,45)(H,42,48)
InChIKeyCINAWKGDLMGBFP-UHFFFAOYSA-N
MW685.86 g/mol
LogP6.25
Rot. Bonds12

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

tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18068030) has the molecular formula C40H51N3O7 and a molecular weight of 685.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18068030
Molecular FormulaC40H51N3O7
Molecular Weight685.86 g/mol
Exact Mass685.37
IUPAC Nametert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C40H51N3O7/c1-25-13-12-16-31(26(25)2)34(35(45)41-33(37(47)49-39(3,4)5)24-27-14-10-9-11-15-27)43(29-19-20-29)36(46)32(42-38(48)50-40(6,7)8)23-28-17-21-30(44)22-18-28/h9-18,21-22,29,32-34,44H,19-20,23-24H2,1-8H3,(H,41,45)(H,42,48)
InChIKeyCINAWKGDLMGBFP-UHFFFAOYSA-N
XLogP6.25
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18050750
tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18215547
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210132
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069159
tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18056600
tert-butyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210417
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18214123
tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18067745
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067833
tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215257
tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033710
tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18216402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18068030) is tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)c1C.
What is the InChIKey of tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is CINAWKGDLMGBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O7/c1-25-13-12-16-31(26(25)2)34(35(45)41-33(37(47)49-39(3,4)5)24-27-14-10-9-11-15-27)43(29-19-20-29)36(46)32(42-38(48)50-40(6,7)8)23-28-17-21-30(44)22-18-28/h9-18,21-22,29,32-34,44H,19-20,23-24H2,1-8H3,(H,41,45)(H,42,48).
What are the key properties of tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 685.86 g/mol, XLogP of 6.25, 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-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18068030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).