N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide

C23H43N7O9 — CID 123188007

About N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide

N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide (PubChem CID 123188007) has the molecular formula C23H43N7O9 and a molecular weight of 561.64 g/mol. Its IUPAC name is N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide
• PubChem CID: 123188007
• Molecular Formula: C23H43N7O9
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.31
• IUPAC Name: N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide
• SMILES: CNC(CCC(=O)NCCOCC(N)=O)(CCC(=O)NCCOCC(N)=O)CCC(=O)NCCOCC(N)=O
• InChI: InChI=1S/C23H43N7O9/c1-27-23(5-2-20(34)28-8-11-37-14-17(24)31,6-3-21(35)29-9-12-38-15-18(25)32)7-4-22(36)30-10-13-39-16-19(26)33/h27H,2-16H2,1H3,(H2,24,31)(H2,25,32)(H2,26,33)(H,28,34)(H,29,35)(H,30,36)
• InChIKey: ABWRDSXJYYDVHW-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 256.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The IUPAC name of N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide (CID 123188007) is N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide.

What is the SMILES notation for N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The canonical SMILES for N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide is CNC(CCC(=O)NCCOCC(N)=O)(CCC(=O)NCCOCC(N)=O)CCC(=O)NCCOCC(N)=O.

What is the InChIKey of N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The InChIKey is ABWRDSXJYYDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7O9/c1-27-23(5-2-20(34)28-8-11-37-14-17(24)31,6-3-21(35)29-9-12-38-15-18(25)32)7-4-22(36)30-10-13-39-16-19(26)33/h27H,2-16H2,1H3,(H2,24,31)(H2,25,32)(H2,26,33)(H,28,34)(H,29,35)(H,30,36).

What are the key properties of N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide has a molecular weight of 561.64 g/mol, XLogP of -3.86, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(2-amino-2-oxoethoxy)ethyl]-4-[3-[2-(2-amino-2-oxoethoxy)ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide is sourced from PubChem (CID 123188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).