methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate

C37H54N4O9S — CID 167624252

About methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate

methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate (PubChem CID 167624252) has the molecular formula C37H54N4O9S and a molecular weight of 730.93 g/mol. Its IUPAC name is methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate
• PubChem CID: 167624252
• Molecular Formula: C37H54N4O9S
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.36
• IUPAC Name: methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate
• SMILES: C.COC(=O)CCOCCOc1cccc(C(=O)c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C3CCCCC3)n2)c1
• InChI: InChI=1S/C36H50N4O9S.CH4/c1-23(37-35(45)49-36(2,3)4)32(43)39-30(24-11-7-6-8-12-24)34(44)40-17-10-15-28(40)33-38-27(22-50-33)31(42)25-13-9-14-26(21-25)48-20-19-47-18-16-29(41)46-5;/h9,13-14,21-24,28,30H,6-8,10-12,15-20H2,1-5H3,(H,37,45)(H,39,43);1H4/t23-,28-,30-;/m0./s1
• InChIKey: MWHMCTGUJWPHKS-MGVWOLJXSA-N
• XLogP: 5.61
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate?

The IUPAC name of methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate (CID 167624252) is methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate.

What is the SMILES notation for methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate?

The canonical SMILES for methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate is C.COC(=O)CCOCCOc1cccc(C(=O)c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C3CCCCC3)n2)c1.

What is the InChIKey of methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate?

The InChIKey is MWHMCTGUJWPHKS-MGVWOLJXSA-N. The full InChI is InChI=1S/C36H50N4O9S.CH4/c1-23(37-35(45)49-36(2,3)4)32(43)39-30(24-11-7-6-8-12-24)34(44)40-17-10-15-28(40)33-38-27(22-50-33)31(42)25-13-9-14-26(21-25)48-20-19-47-18-16-29(41)46-5;/h9,13-14,21-24,28,30H,6-8,10-12,15-20H2,1-5H3,(H,37,45)(H,39,43);1H4/t23-,28-,30-;/m0./s1.

What are the key properties of methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate?

methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate has a molecular weight of 730.93 g/mol, XLogP of 5.61, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate is sourced from PubChem (CID 167624252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).