N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide

C35H67N11O5 — CID 90277167

About N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide

N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide (PubChem CID 90277167) has the molecular formula C35H67N11O5 and a molecular weight of 721.99 g/mol. Its IUPAC name is N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide
• PubChem CID: 90277167
• Molecular Formula: C35H67N11O5
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.53
• IUPAC Name: N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide
• SMILES: CCCNC(=O)CCN(CC)CCC(=O)NCCNC(=O)CCc1cn(CCNC(=O)CN(CCC)CCNCCN(CCC)CC(C)=O)nn1
• InChI: InChI=1S/C35H67N11O5/c1-6-14-37-33(49)12-22-43(9-4)23-13-34(50)39-16-15-38-32(48)11-10-31-28-46(42-41-31)26-19-40-35(51)29-45(21-8-3)25-18-36-17-24-44(20-7-2)27-30(5)47/h28,36H,6-27,29H2,1-5H3,(H,37,49)(H,38,48)(H,39,50)(H,40,51)
• InChIKey: OARGWBIPCZDPOW-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 185.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide?

The IUPAC name of N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide (CID 90277167) is N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide.

What is the SMILES notation for N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide?

The canonical SMILES for N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide is CCCNC(=O)CCN(CC)CCC(=O)NCCNC(=O)CCc1cn(CCNC(=O)CN(CCC)CCNCCN(CCC)CC(C)=O)nn1.

What is the InChIKey of N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide?

The InChIKey is OARGWBIPCZDPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N11O5/c1-6-14-37-33(49)12-22-43(9-4)23-13-34(50)39-16-15-38-32(48)11-10-31-28-46(42-41-31)26-19-40-35(51)29-45(21-8-3)25-18-36-17-24-44(20-7-2)27-30(5)47/h28,36H,6-27,29H2,1-5H3,(H,37,49)(H,38,48)(H,39,50)(H,40,51).

What are the key properties of N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide?

N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide has a molecular weight of 721.99 g/mol, XLogP of -0.21, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[ethyl-[3-oxo-3-(propylamino)propyl]amino]propanoylamino]ethyl]-3-[1-[2-[[2-[2-[2-[2-oxopropyl(propyl)amino]ethylamino]ethyl-propylamino]acetyl]amino]ethyl]triazol-4-yl]propanamide is sourced from PubChem (CID 90277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).