(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid

C26H39N3O8S3 — CID 10770127

About (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid

(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid (PubChem CID 10770127) has the molecular formula C26H39N3O8S3 and a molecular weight of 617.81 g/mol. Its IUPAC name is (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid
• PubChem CID: 10770127
• Molecular Formula: C26H39N3O8S3
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid
• SMILES: CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2s1)C(=O)O
• InChI: InChI=1S/C26H39N3O8S3/c1-5-36-12-13-40(34,35)28-19(24(31)32)16-27-23(30)22-15-21-20(39-22)14-18(38-21)7-6-17-8-10-29(11-9-17)25(33)37-26(2,3)4/h14-15,17,19,28H,5-13,16H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1
• InChIKey: IMVHFUQKBUHYCK-IBGZPJMESA-N
• XLogP: 3.68
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid (CID 10770127) is (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid is CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2s1)C(=O)O.

What is the InChIKey of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid?

The InChIKey is IMVHFUQKBUHYCK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N3O8S3/c1-5-36-12-13-40(34,35)28-19(24(31)32)16-27-23(30)22-15-21-20(39-22)14-18(38-21)7-6-17-8-10-29(11-9-17)25(33)37-26(2,3)4/h14-15,17,19,28H,5-13,16H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1.

What are the key properties of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid?

(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid has a molecular weight of 617.81 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10770127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).