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

C39H51N3O8 — CID 18209997

IUPACtert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C39H51N3O8/c1-37(2,3)42(34(46)30(41-36(48)50-39(7,8)9)22-26-18-20-28(43)21-19-26)32(27-16-13-17-29(44)24-27)33(45)40-31(35(47)49-38(4,5)6)23-25-14-11-10-12-15-25/h10-21,24,30-32,43-44H,22-23H2,1-9H3,(H,40,45)(H,41,48)
InChIKeyNNUKPWMDWAUXDP-UHFFFAOYSA-N
MW689.85 g/mol
LogP5.97
Rot. Bonds11

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

tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18209997) has the molecular formula C39H51N3O8 and a molecular weight of 689.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18209997
Molecular FormulaC39H51N3O8
Molecular Weight689.85 g/mol
Exact Mass689.37
IUPAC Nametert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C39H51N3O8/c1-37(2,3)42(34(46)30(41-36(48)50-39(7,8)9)22-26-18-20-28(43)21-19-26)32(27-16-13-17-29(44)24-27)33(45)40-31(35(47)49-38(4,5)6)23-25-14-11-10-12-15-25/h10-21,24,30-32,43-44H,22-23H2,1-9H3,(H,40,45)(H,41,48)
InChIKeyNNUKPWMDWAUXDP-UHFFFAOYSA-N
XLogP5.97
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18046805
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210147
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18209982
tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
CID 18069320
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215757
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-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215687
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18052475
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012620
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18032270
ethyl 3-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18209998
tert-butyl N-[1-[tert-butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18209955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18209997) is tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is NNUKPWMDWAUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O8/c1-37(2,3)42(34(46)30(41-36(48)50-39(7,8)9)22-26-18-20-28(43)21-19-26)32(27-16-13-17-29(44)24-27)33(45)40-31(35(47)49-38(4,5)6)23-25-14-11-10-12-15-25/h10-21,24,30-32,43-44H,22-23H2,1-9H3,(H,40,45)(H,41,48).
What are the key properties of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 689.85 g/mol, XLogP of 5.97, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18209997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).