methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate

C40H43ClN4O10 — CID 10876879

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1cc(O)c(OC)c(O)c1)c1ccccc1
InChIInChI=1S/C40H43ClN4O10/c1-40(2,3)55-39(52)45-32(25-14-10-7-11-15-25)36(49)44-33(26-21-29(46)34(53-4)30(47)22-26)37(50)43-31(24-12-8-6-9-13-24)35(48)42-28(38(51)54-5)20-23-16-18-27(41)19-17-23/h6-19,21-22,28,31-33,46-47H,20H2,1-5H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t28-,31+,32-,33+/m0/s1
InChIKeyCFXDGTKAJOXYQC-NQJLESKHSA-N
MW775.26 g/mol
LogP4.94
Rot. Bonds14

About methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate

methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 10876879) has the molecular formula C40H43ClN4O10 and a molecular weight of 775.26 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate
PubChem CID10876879
Molecular FormulaC40H43ClN4O10
Molecular Weight775.26 g/mol
Exact Mass774.27
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1cc(O)c(OC)c(O)c1)c1ccccc1
InChIInChI=1S/C40H43ClN4O10/c1-40(2,3)55-39(52)45-32(25-14-10-7-11-15-25)36(49)44-33(26-21-29(46)34(53-4)30(47)22-26)37(50)43-31(24-12-8-6-9-13-24)35(48)42-28(38(51)54-5)20-23-16-18-27(41)19-17-23/h6-19,21-22,28,31-33,46-47H,20H2,1-5H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t28-,31+,32-,33+/m0/s1
InChIKeyCFXDGTKAJOXYQC-NQJLESKHSA-N
XLogP4.94
TPSA201.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 163242383
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11260938
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate (CID 10876879) is methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1cc(O)c(OC)c(O)c1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
The InChIKey is CFXDGTKAJOXYQC-NQJLESKHSA-N. The full InChI is InChI=1S/C40H43ClN4O10/c1-40(2,3)55-39(52)45-32(25-14-10-7-11-15-25)36(49)44-33(26-21-29(46)34(53-4)30(47)22-26)37(50)43-31(24-12-8-6-9-13-24)35(48)42-28(38(51)54-5)20-23-16-18-27(41)19-17-23/h6-19,21-22,28,31-33,46-47H,20H2,1-5H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t28-,31+,32-,33+/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 775.26 g/mol, XLogP of 4.94, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 10876879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).