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

C50H88N6O7 — CID 155184065

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

(4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 155184065) has the molecular formula C50H88N6O7 and a molecular weight of 885.29 g/mol. Its IUPAC name is (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 155184065
• Molecular Formula: C50H88N6O7
• Molecular Weight: 885.29 g/mol
• Exact Mass: 884.67
• IUPAC Name: (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21
• InChI: InChI=1S/C50H88N6O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-47(57)52-34-37-62-39-40-63-38-35-53-50(61)45(31-32-49(59)60)54-48(58)33-36-56-44(42-55(3)51-2)41-43-28-26-27-29-46(43)56/h26-29,41,45,51H,4-25,30-40,42H2,1-3H3,(H,52,57)(H,53,61)(H,54,58)(H,59,60)/t45-/m0/s1
• InChIKey: JTPXBVOVCKBNKX-GWHBCOKCSA-N
• XLogP: 9.20
• TPSA: 163.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.29
LogP ≤ 5	9.20
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)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid (CID 155184065) is (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid.

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

The canonical SMILES for (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21.

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

The InChIKey is JTPXBVOVCKBNKX-GWHBCOKCSA-N. The full InChI is InChI=1S/C50H88N6O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-47(57)52-34-37-62-39-40-63-38-35-53-50(61)45(31-32-49(59)60)54-48(58)33-36-56-44(42-55(3)51-2)41-43-28-26-27-29-46(43)56/h26-29,41,45,51H,4-25,30-40,42H2,1-3H3,(H,52,57)(H,53,61)(H,54,58)(H,59,60)/t45-/m0/s1.

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

(4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 885.29 g/mol, XLogP of 9.20, 43 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 155184065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).