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

C40H53N3O7 — CID 18209982

IUPACtert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C40H53N3O7/c1-26-16-20-29(21-17-26)33(34(45)41-32(36(47)49-39(5,6)7)25-27-14-12-11-13-15-27)43(38(2,3)4)35(46)31(42-37(48)50-40(8,9)10)24-28-18-22-30(44)23-19-28/h11-23,31-33,44H,24-25H2,1-10H3,(H,41,45)(H,42,48)
InChIKeyANBGVIIHWQRGEO-UHFFFAOYSA-N
MW687.88 g/mol
LogP6.57
Rot. Bonds11

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

tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18209982) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)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-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18209982
Molecular FormulaC40H53N3O7
Molecular Weight687.88 g/mol
Exact Mass687.39
IUPAC Nametert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C40H53N3O7/c1-26-16-20-29(21-17-26)33(34(45)41-32(36(47)49-39(5,6)7)25-27-14-12-11-13-15-27)43(38(2,3)4)35(46)31(42-37(48)50-40(8,9)10)24-28-18-22-30(44)23-19-28/h11-23,31-33,44H,24-25H2,1-10H3,(H,41,45)(H,42,48)
InChIKeyANBGVIIHWQRGEO-UHFFFAOYSA-N
XLogP6.57
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18211122
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012620
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
tert-butyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210552
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 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215727
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-tert-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069524
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18068675
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18046730
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18209978
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

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-(4-methylphenyl)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-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18209982) is tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is ANBGVIIHWQRGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O7/c1-26-16-20-29(21-17-26)33(34(45)41-32(36(47)49-39(5,6)7)25-27-14-12-11-13-15-27)43(38(2,3)4)35(46)31(42-37(48)50-40(8,9)10)24-28-18-22-30(44)23-19-28/h11-23,31-33,44H,24-25H2,1-10H3,(H,41,45)(H,42,48).
What are the key properties of tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 687.88 g/mol, XLogP of 6.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18209982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).