methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate

C36H53N7O11 — CID 102407337

About methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate (PubChem CID 102407337) has the molecular formula C36H53N7O11 and a molecular weight of 759.86 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate
• PubChem CID: 102407337
• Molecular Formula: C36H53N7O11
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.38
• IUPAC Name: methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate
• SMILES: CC[C@@H](C)[C@@H](NC(=O)CCNC(=O)c1coc(-c2coc(-c3coc(C(COC(C)(C)C)NC(=O)OC(C)(C)C)n3)n2)n1)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C36H53N7O11/c1-12-20(4)27(29(46)43-26(19(2)3)33(47)49-11)42-25(44)13-14-37-28(45)21-15-50-30(38-21)22-16-51-31(39-22)23-17-52-32(40-23)24(18-53-35(5,6)7)41-34(48)54-36(8,9)10/h15-17,19-20,24,26-27H,12-14,18H2,1-11H3,(H,37,45)(H,41,48)(H,42,44)(H,43,46)/t20-,24?,26+,27-/m1/s1
• InChIKey: VZRGZLPOEGPYLQ-XLJRIIKBSA-N
• XLogP: 4.33
• TPSA: 239.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate (CID 102407337) is methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate is CC[C@@H](C)[C@@H](NC(=O)CCNC(=O)c1coc(-c2coc(-c3coc(C(COC(C)(C)C)NC(=O)OC(C)(C)C)n3)n2)n1)C(=O)N[C@H](C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate?

The InChIKey is VZRGZLPOEGPYLQ-XLJRIIKBSA-N. The full InChI is InChI=1S/C36H53N7O11/c1-12-20(4)27(29(46)43-26(19(2)3)33(47)49-11)42-25(44)13-14-37-28(45)21-15-50-30(38-21)22-16-51-31(39-22)23-17-52-32(40-23)24(18-53-35(5,6)7)41-34(48)54-36(8,9)10/h15-17,19-20,24,26-27H,12-14,18H2,1-11H3,(H,37,45)(H,41,48)(H,42,44)(H,43,46)/t20-,24?,26+,27-/m1/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate?

methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate has a molecular weight of 759.86 g/mol, XLogP of 4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[(2R,3R)-3-methyl-2-[3-[[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carbonyl]amino]propanoylamino]pentanoyl]amino]butanoate is sourced from PubChem (CID 102407337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).