methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate

C37H45N3O8 — CID 10394594

IUPACmethyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate
SMILESCCOc1ccc(C[C@H](NC(=O)C2N=C([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)O[C@@H]2C)C(=O)OC)cc1
InChIInChI=1S/C37H45N3O8/c1-7-45-28-17-13-26(14-18-28)22-31(35(42)44-6)38-33(41)32-24(2)47-34(40-32)30(39-36(43)48-37(3,4)5)21-25-15-19-29(20-16-25)46-23-27-11-9-8-10-12-27/h8-20,24,30-32H,7,21-23H2,1-6H3,(H,38,41)(H,39,43)/t24-,30+,31+,32?/m1/s1
InChIKeyWBKHOCDGZNJTCN-LGTYRMBTSA-N
MW659.78 g/mol
LogP5.19
Rot. Bonds14

About methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate

methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate (PubChem CID 10394594) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate
PubChem CID10394594
Molecular FormulaC37H45N3O8
Molecular Weight659.78 g/mol
Exact Mass659.32
IUPAC Namemethyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate
SMILESCCOc1ccc(C[C@H](NC(=O)C2N=C([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)O[C@@H]2C)C(=O)OC)cc1
InChIInChI=1S/C37H45N3O8/c1-7-45-28-17-13-26(14-18-28)22-31(35(42)44-6)38-33(41)32-24(2)47-34(40-32)30(39-36(43)48-37(3,4)5)21-25-15-19-29(20-16-25)46-23-27-11-9-8-10-12-27/h8-20,24,30-32H,7,21-23H2,1-6H3,(H,38,41)(H,39,43)/t24-,30+,31+,32?/m1/s1
InChIKeyWBKHOCDGZNJTCN-LGTYRMBTSA-N
XLogP5.19
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate (CID 10394594) is methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate is CCOc1ccc(C[C@H](NC(=O)C2N=C([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)O[C@@H]2C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate?
The InChIKey is WBKHOCDGZNJTCN-LGTYRMBTSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-7-45-28-17-13-26(14-18-28)22-31(35(42)44-6)38-33(41)32-24(2)47-34(40-32)30(39-36(43)48-37(3,4)5)21-25-15-19-29(20-16-25)46-23-27-11-9-8-10-12-27/h8-20,24,30-32H,7,21-23H2,1-6H3,(H,38,41)(H,39,43)/t24-,30+,31+,32?/m1/s1.
What are the key properties of methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate?
methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate has a molecular weight of 659.78 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 10394594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).