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

C25H40N6O6 — CID 118121238

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

(4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 118121238) has the molecular formula C25H40N6O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 118121238
• Molecular Formula: C25H40N6O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.30
• IUPAC Name: (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCN
• InChI: InChI=1S/C25H40N6O6/c1-27-30(2)18-20-17-19-5-3-4-6-22(19)31(20)12-9-23(32)29-21(7-8-24(33)34)25(35)28-11-14-37-16-15-36-13-10-26/h3-6,17,21,27H,7-16,18,26H2,1-2H3,(H,28,35)(H,29,32)(H,33,34)/t21-/m0/s1
• InChIKey: KHIXAARHUDSKAH-NRFANRHFSA-N
• XLogP: 0.06
• TPSA: 160.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 118121238) is (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCN.

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

The InChIKey is KHIXAARHUDSKAH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H40N6O6/c1-27-30(2)18-20-17-19-5-3-4-6-22(19)31(20)12-9-23(32)29-21(7-8-24(33)34)25(35)28-11-14-37-16-15-36-13-10-26/h3-6,17,21,27H,7-16,18,26H2,1-2H3,(H,28,35)(H,29,32)(H,33,34)/t21-/m0/s1.

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

(4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 520.63 g/mol, XLogP of 0.06, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118121238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).