4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid

C49H55N7O15S — CID 177094454

About 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid

4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid (PubChem CID 177094454) has the molecular formula C49H55N7O15S and a molecular weight of 1014.08 g/mol. Its IUPAC name is 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
• PubChem CID: 177094454
• Molecular Formula: C49H55N7O15S
• Molecular Weight: 1014.08 g/mol
• Exact Mass: 1013.35
• IUPAC Name: 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2c(nc1OCCCOc1nc3cc(C(=O)CCC(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)cc1)C2
• InChI: InChI=1S/C49H55N7O15S/c1-29(51-41(59)25-50-40(58)8-5-4-6-19-56-43(61)14-15-44(56)62)47(66)52-32-11-9-30(10-12-32)28-71-46(65)18-16-42(60)55-26-31-22-36(67-2)48(54-34(31)27-55)69-20-7-21-70-49-37(68-3)24-38-33(53-49)23-39(72-38)35(57)13-17-45(63)64/h9-12,14-15,22-24,29H,4-8,13,16-21,25-28H2,1-3H3,(H,50,58)(H,51,59)(H,52,66)(H,63,64)/t29-/m0/s1
• InChIKey: XDWMQWVSHFTEQP-LJAQVGFWSA-N
• XLogP: 4.01
• TPSA: 288.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.08
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid (CID 177094454) is 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid is COc1cc2c(nc1OCCCOc1nc3cc(C(=O)CCC(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)cc1)C2.

What is the InChIKey of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The InChIKey is XDWMQWVSHFTEQP-LJAQVGFWSA-N. The full InChI is InChI=1S/C49H55N7O15S/c1-29(51-41(59)25-50-40(58)8-5-4-6-19-56-43(61)14-15-44(56)62)47(66)52-32-11-9-30(10-12-32)28-71-46(65)18-16-42(60)55-26-31-22-36(67-2)48(54-34(31)27-55)69-20-7-21-70-49-37(68-3)24-38-33(53-49)23-39(72-38)35(57)13-17-45(63)64/h9-12,14-15,22-24,29H,4-8,13,16-21,25-28H2,1-3H3,(H,50,58)(H,51,59)(H,52,66)(H,63,64)/t29-/m0/s1.

What are the key properties of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid has a molecular weight of 1014.08 g/mol, XLogP of 4.01, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).