3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C69H100N8O20S4 — CID 157155412

About 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 157155412) has the molecular formula C69H100N8O20S4 and a molecular weight of 1489.86 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 157155412
• Molecular Formula: C69H100N8O20S4
• Molecular Weight: 1489.86 g/mol
• Exact Mass: 1488.59
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1.O=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C37H54N4O11S2.C32H46N4O9S2/c1-37(2,3)52-36(45)41-13-9-27-30(26-41)54-35(33(27)34-39-28-6-4-5-7-29(28)53-34)40-31(42)8-11-38-12-15-47-17-19-49-21-23-51-25-24-50-22-20-48-18-16-46-14-10-32(43)44;37-28(36-32-30(24-5-8-34-23-27(24)47-32)31-35-25-3-1-2-4-26(25)46-31)6-9-33-10-12-41-14-16-43-18-20-45-22-21-44-19-17-42-15-13-40-11-7-29(38)39/h4-7,38H,8-26H2,1-3H3,(H,40,42)(H,43,44);1-4,33-34H,5-23H2,(H,36,37)(H,38,39)
• InChIKey: ALTBNLYUVCOSOZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 334.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.86
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 157155412) is 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1.O=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is ALTBNLYUVCOSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O11S2.C32H46N4O9S2/c1-37(2,3)52-36(45)41-13-9-27-30(26-41)54-35(33(27)34-39-28-6-4-5-7-29(28)53-34)40-31(42)8-11-38-12-15-47-17-19-49-21-23-51-25-24-50-22-20-48-18-16-46-14-10-32(43)44;37-28(36-32-30(24-5-8-34-23-27(24)47-32)31-35-25-3-1-2-4-26(25)46-31)6-9-33-10-12-41-14-16-43-18-20-45-22-21-44-19-17-42-15-13-40-11-7-29(38)39/h4-7,38H,8-26H2,1-3H3,(H,40,42)(H,43,44);1-4,33-34H,5-23H2,(H,36,37)(H,38,39).

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1489.86 g/mol, XLogP of 7.97, 52 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 157155412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).