methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate

C36H48N4O8S — CID 176573063

About methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate

methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate (PubChem CID 176573063) has the molecular formula C36H48N4O8S and a molecular weight of 696.87 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
• PubChem CID: 176573063
• Molecular Formula: C36H48N4O8S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.32
• IUPAC Name: methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)COCC#CC1CC1)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C36H48N4O8S/c1-22-30(49-21-37-22)25-14-12-24(13-15-25)27(18-29(42)46-7)38-32(43)28-17-26(41)19-40(28)33(44)31(39-34(45)48-35(2,3)4)36(5,6)20-47-16-8-9-23-10-11-23/h12-15,21,23,26-28,31,41H,10-11,16-20H2,1-7H3,(H,38,43)(H,39,45)/t26-,27+,28+,31+/m1/s1
• InChIKey: HHGBSGFLJILNTC-LCUIVBHPSA-N
• XLogP: 4.15
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?

The IUPAC name of methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate (CID 176573063) is methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)COCC#CC1CC1)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?

The InChIKey is HHGBSGFLJILNTC-LCUIVBHPSA-N. The full InChI is InChI=1S/C36H48N4O8S/c1-22-30(49-21-37-22)25-14-12-24(13-15-25)27(18-29(42)46-7)38-32(43)28-17-26(41)19-40(28)33(44)31(39-34(45)48-35(2,3)4)36(5,6)20-47-16-8-9-23-10-11-23/h12-15,21,23,26-28,31,41H,10-11,16-20H2,1-7H3,(H,38,43)(H,39,45)/t26-,27+,28+,31+/m1/s1.

What are the key properties of methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?

methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate has a molecular weight of 696.87 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 176573063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).