N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide

C₁₆H₃₅N₇O₃ — CID 118288521

About N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide

N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide (PubChem CID 118288521) has the molecular formula C₁₆H₃₅N₇O₃ and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide
• PubChem CID: 118288521
• Molecular Formula: C₁₆H₃₅N₇O₃
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.28
• IUPAC Name: N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide
• SMILES: NCCCNC(=O)CCN(CCC(=O)NCCN)CCC(=O)NCCN
• InChI: InChI=1S/C16H35N7O3/c17-5-1-8-20-14(24)2-11-23(12-3-15(25)21-9-6-18)13-4-16(26)22-10-7-19/h1-13,17-19H2,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: CQMGSDTVISVZFA-UHFFFAOYSA-N
• XLogP: -2.93
• TPSA: 168.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide?

The IUPAC name of N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide (CID 118288521) is N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide.

What is the SMILES notation for N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide?

The canonical SMILES for N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide is NCCCNC(=O)CCN(CCC(=O)NCCN)CCC(=O)NCCN.

What is the InChIKey of N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide?

The InChIKey is CQMGSDTVISVZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N7O3/c17-5-1-8-20-14(24)2-11-23(12-3-15(25)21-9-6-18)13-4-16(26)22-10-7-19/h1-13,17-19H2,(H,20,24)(H,21,25)(H,22,26).

What are the key properties of N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide?

N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide has a molecular weight of 373.50 g/mol, XLogP of -2.93, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide is sourced from PubChem (CID 118288521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118288521 — identifiers, structure, computed properties (public domain)

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