N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide

C22H50N10O3 — CID 89061580

About N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide

N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide (PubChem CID 89061580) has the molecular formula C22H50N10O3 and a molecular weight of 502.71 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide
• PubChem CID: 89061580
• Molecular Formula: C22H50N10O3
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.41
• IUPAC Name: N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide
• SMILES: C=C(CCN(CCC(=O)NCCN)CCN(CCCONCCN)CCC(=O)NCCN)NCN
• InChI: InChI=1S/C22H50N10O3/c1-20(29-19-26)3-13-32(15-5-22(34)28-10-7-24)17-16-31(12-2-18-35-30-11-8-25)14-4-21(33)27-9-6-23/h29-30H,1-19,23-26H2,(H,27,33)(H,28,34)
• InChIKey: PEIPIFUDYHPDLI-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 202.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?

The IUPAC name of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide (CID 89061580) is N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide.

What is the SMILES notation for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?

The canonical SMILES for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide is C=C(CCN(CCC(=O)NCCN)CCN(CCCONCCN)CCC(=O)NCCN)NCN.

What is the InChIKey of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?

The InChIKey is PEIPIFUDYHPDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N10O3/c1-20(29-19-26)3-13-32(15-5-22(34)28-10-7-24)17-16-31(12-2-18-35-30-11-8-25)14-4-21(33)27-9-6-23/h29-30H,1-19,23-26H2,(H,27,33)(H,28,34).

What are the key properties of N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide?

N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide has a molecular weight of 502.71 g/mol, XLogP of -3.20, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[2-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-(aminomethylamino)but-3-enyl]amino]ethyl-[3-(2-aminoethylamino)oxypropyl]amino]propanamide is sourced from PubChem (CID 89061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).