methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate

C35H36N4O7 — CID 70935372

IUPACmethyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C35H36N4O7/c1-35(2,3)30(32-38-28(33(42)44-4)29(46-32)25-19-36-26-13-9-8-12-24(25)26)39-31(41)27(18-21-14-16-23(40)17-15-21)37-34(43)45-20-22-10-6-5-7-11-22/h5-17,19,27,30,36,40H,18,20H2,1-4H3,(H,37,43)(H,39,41)/t27-,30+/m0/s1
InChIKeyCCXQRDFHMZVCQM-BHBYDHKZSA-N
MW624.69 g/mol
LogP6.06
Rot. Bonds10

About methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate (PubChem CID 70935372) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
PubChem CID70935372
Molecular FormulaC35H36N4O7
Molecular Weight624.69 g/mol
Exact Mass624.26
IUPAC Namemethyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C35H36N4O7/c1-35(2,3)30(32-38-28(33(42)44-4)29(46-32)25-19-36-26-13-9-8-12-24(25)26)39-31(41)27(18-21-14-16-23(40)17-15-21)37-34(43)45-20-22-10-6-5-7-11-22/h5-17,19,27,30,36,40H,18,20H2,1-4H3,(H,37,43)(H,39,41)/t27-,30+/m0/s1
InChIKeyCCXQRDFHMZVCQM-BHBYDHKZSA-N
XLogP6.06
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylprop-2-enyl]-1,3-oxazole-4-carboxylate
CID 89114728
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 59595033
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 159141970
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 69088764
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate (CID 70935372) is methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is CCXQRDFHMZVCQM-BHBYDHKZSA-N. The full InChI is InChI=1S/C35H36N4O7/c1-35(2,3)30(32-38-28(33(42)44-4)29(46-32)25-19-36-26-13-9-8-12-24(25)26)39-31(41)27(18-21-14-16-23(40)17-15-21)37-34(43)45-20-22-10-6-5-7-11-22/h5-17,19,27,30,36,40H,18,20H2,1-4H3,(H,37,43)(H,39,41)/t27-,30+/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).