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

C37H54N4O11S2 — CID 134587484

IUPAC3-[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
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C37H54N4O11S2/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/h4-7,38H,8-26H2,1-3H3,(H,40,42)(H,43,44)
InChIKeyMUBRJIUSSLSTAB-UHFFFAOYSA-N
MW794.99 g/mol
LogP4.81
Rot. Bonds26

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)-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 (PubChem CID 134587484) has the molecular formula C37H54N4O11S2 and a molecular weight of 794.99 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.

Molecular Properties

Compound Name3-[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
PubChem CID134587484
Molecular FormulaC37H54N4O11S2
Molecular Weight794.99 g/mol
Exact Mass794.32
IUPAC Name3-[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
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C37H54N4O11S2/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/h4-7,38H,8-26H2,1-3H3,(H,40,42)(H,43,44)
InChIKeyMUBRJIUSSLSTAB-UHFFFAOYSA-N
XLogP4.81
TPSA176.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 134587484) 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.
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?
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 is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1.
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?
The InChIKey is MUBRJIUSSLSTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O11S2/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/h4-7,38H,8-26H2,1-3H3,(H,40,42)(H,43,44).
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)-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 has a molecular weight of 794.99 g/mol, XLogP of 4.81, 26 rotatable bonds, 3 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 134587484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).