5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid

C31H49N7O9 — CID 175745629

About 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid

5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 175745629) has the molecular formula C31H49N7O9 and a molecular weight of 663.77 g/mol. Its IUPAC name is 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 175745629
• Molecular Formula: C31H49N7O9
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.36
• IUPAC Name: 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: CCOC(=O)C(C)N(C)C(=O)CCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)CCn1c(CN(C)NC)cc2cccnc21
• InChI: InChI=1S/C31H49N7O9/c1-6-47-31(44)22(2)37(5)27(40)12-16-45-18-19-46-17-14-34-30(43)25(9-10-28(41)42)35-26(39)11-15-38-24(21-36(4)32-3)20-23-8-7-13-33-29(23)38/h7-8,13,20,22,25,32H,6,9-12,14-19,21H2,1-5H3,(H,34,43)(H,35,39)(H,41,42)
• InChIKey: LFWOSHYUDOIPCJ-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 193.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid (CID 175745629) is 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid is CCOC(=O)C(C)N(C)C(=O)CCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)CCn1c(CN(C)NC)cc2cccnc21.

What is the InChIKey of 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid?

The InChIKey is LFWOSHYUDOIPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O9/c1-6-47-31(44)22(2)37(5)27(40)12-16-45-18-19-46-17-14-34-30(43)25(9-10-28(41)42)35-26(39)11-15-38-24(21-36(4)32-3)20-23-8-7-13-33-29(23)38/h7-8,13,20,22,25,32H,6,9-12,14-19,21H2,1-5H3,(H,34,43)(H,35,39)(H,41,42).

What are the key properties of 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid?

5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 663.77 g/mol, XLogP of 0.29, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175745629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).