cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H34N4O8S — CID 142434337

About cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142434337) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 142434337
• Molecular Formula: C28H34N4O8S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.21
• IUPAC Name: cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOCCOCCNC(=O)c2ccc(C#N)s2)cc1)C(=O)OCC#N
• InChI: InChI=1S/C28H34N4O8S/c1-28(2,3)40-27(35)32-23(26(34)39-12-10-29)18-20-4-6-21(7-5-20)38-17-16-37-15-14-36-13-11-31-25(33)24-9-8-22(19-30)41-24/h4-9,23H,11-18H2,1-3H3,(H,31,33)(H,32,35)/t23-/m0/s1
• InChIKey: HAMPTOMWKORWTA-QHCPKHFHSA-N
• XLogP: 2.96
• TPSA: 169.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.96
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 cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142434337) is cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOCCOCCNC(=O)c2ccc(C#N)s2)cc1)C(=O)OCC#N.

What is the InChIKey of cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HAMPTOMWKORWTA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-28(2,3)40-27(35)32-23(26(34)39-12-10-29)18-20-4-6-21(7-5-20)38-17-16-37-15-14-36-13-11-31-25(33)24-9-8-22(19-30)41-24/h4-9,23H,11-18H2,1-3H3,(H,31,33)(H,32,35)/t23-/m0/s1.

What are the key properties of cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 586.67 g/mol, XLogP of 2.96, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (2S)-3-[4-[2-[2-[2-[(5-cyanothiophene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142434337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).