methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate

C33H44FN7O10S — CID 175994403

About methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate

methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate (PubChem CID 175994403) has the molecular formula C33H44FN7O10S and a molecular weight of 749.82 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
• PubChem CID: 175994403
• Molecular Formula: C33H44FN7O10S
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.29
• IUPAC Name: methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
• SMILES: CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
• InChI: InChI=1S/C33H44FN7O10S/c1-7-21(19-8-10-20(34)11-9-19)28(46)41-30-26(31(48)50-6)18(2)27(52-30)29(47)36-13-12-35-22(42)14-37-23(43)15-38-24(44)16-39-25(45)17-40-32(49)51-33(3,4)5/h8-11,21H,7,12-17H2,1-6H3,(H,35,42)(H,36,47)(H,37,43)(H,38,44)(H,39,45)(H,40,49)(H,41,46)
• InChIKey: DAFDCNMXMMWPQQ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 239.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
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 methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate (CID 175994403) is methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1.

What is the InChIKey of methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate?

The InChIKey is DAFDCNMXMMWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN7O10S/c1-7-21(19-8-10-20(34)11-9-19)28(46)41-30-26(31(48)50-6)18(2)27(52-30)29(47)36-13-12-35-22(42)14-37-23(43)15-38-24(44)16-39-25(45)17-40-32(49)51-33(3,4)5/h8-11,21H,7,12-17H2,1-6H3,(H,35,42)(H,36,47)(H,37,43)(H,38,44)(H,39,45)(H,40,49)(H,41,46).

What are the key properties of methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate?

methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate has a molecular weight of 749.82 g/mol, XLogP of 0.83, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 175994403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).