methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H35NO6 — CID 143232229

IUPACmethyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COCc1cccc(-c2cccc(-c3cccc4c5c(oc34)C=CCC=C5)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H35NO6/c1-35(2,3)42-34(38)36-30(33(37)39-4)22-40-21-23-11-8-12-24(19-23)25-13-9-14-26(20-25)27-16-10-17-29-28-15-6-5-7-18-31(28)41-32(27)29/h6-20,30H,5,21-22H2,1-4H3,(H,36,38)
InChIKeyLTJRJXIPKLKFLM-UHFFFAOYSA-N
MW565.67 g/mol
LogP7.78
Rot. Bonds8

About methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 143232229) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID143232229
Molecular FormulaC35H35NO6
Molecular Weight565.67 g/mol
Exact Mass565.25
IUPAC Namemethyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COCc1cccc(-c2cccc(-c3cccc4c5c(oc34)C=CCC=C5)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H35NO6/c1-35(2,3)42-34(38)36-30(33(37)39-4)22-40-21-23-11-8-12-24(19-23)25-13-9-14-26(20-25)27-16-10-17-29-28-15-6-5-7-18-31(28)41-32(27)29/h6-20,30H,5,21-22H2,1-4H3,(H,36,38)
InChIKeyLTJRJXIPKLKFLM-UHFFFAOYSA-N
XLogP7.78
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68822085
3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11671342
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 143232229) is methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COCc1cccc(-c2cccc(-c3cccc4c5c(oc34)C=CCC=C5)c2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LTJRJXIPKLKFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO6/c1-35(2,3)42-34(38)36-30(33(37)39-4)22-40-21-23-11-8-12-24(19-23)25-13-9-14-26(20-25)27-16-10-17-29-28-15-6-5-7-18-31(28)41-32(27)29/h6-20,30H,5,21-22H2,1-4H3,(H,36,38).
What are the key properties of methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 565.67 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 143232229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).