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

C30H46N6O8 — CID 175745631

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

4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 175745631) has the molecular formula C30H46N6O8 and a molecular weight of 618.73 g/mol. Its IUPAC name is 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 175745631
• Molecular Formula: C30H46N6O8
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.34
• IUPAC Name: 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CCC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)C(C)C=O
• InChI: InChI=1S/C30H46N6O8/c1-22(21-37)35(4)28(39)12-15-43-17-18-44-16-13-32-30(42)25(9-10-29(40)41)33-27(38)11-14-36-24(20-34(3)31-2)19-23-7-5-6-8-26(23)36/h5-8,19,21-22,25,31H,9-18,20H2,1-4H3,(H,32,42)(H,33,38)(H,40,41)
• InChIKey: MIWHSWZOFPGYOD-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 171.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 175745631) is 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CCC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)C(C)C=O.

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

The InChIKey is MIWHSWZOFPGYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O8/c1-22(21-37)35(4)28(39)12-15-43-17-18-44-16-13-32-30(42)25(9-10-29(40)41)33-27(38)11-14-36-24(20-34(3)31-2)19-23-7-5-6-8-26(23)36/h5-8,19,21-22,25,31H,9-18,20H2,1-4H3,(H,32,42)(H,33,38)(H,40,41).

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

4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 618.73 g/mol, XLogP of 0.53, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175745631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).