N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide

C25H40N6O8 — CID 155699447

About N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide

N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide (PubChem CID 155699447) has the molecular formula C25H40N6O8 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 155699447
• Molecular Formula: C25H40N6O8
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
• SMILES: CNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(=O)C(CCCCNC(C)=O)NC=O)c1
• InChI: InChI=1S/C25H40N6O8/c1-18(33)28-9-4-3-8-21(31-17-32)25(36)30-11-10-29-24(35)19-6-5-7-20(14-19)39-15-22(26)38-13-12-37-16-23(34)27-2/h5-7,14,17,21-22H,3-4,8-13,15-16,26H2,1-2H3,(H,27,34)(H,28,33)(H,29,35)(H,30,36)(H,31,32)
• InChIKey: XUPCABPCGHZOJQ-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 199.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide (CID 155699447) is N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide.

What is the SMILES notation for N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide?

The canonical SMILES for N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide is CNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(=O)C(CCCCNC(C)=O)NC=O)c1.

What is the InChIKey of N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide?

The InChIKey is XUPCABPCGHZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O8/c1-18(33)28-9-4-3-8-21(31-17-32)25(36)30-11-10-29-24(35)19-6-5-7-20(14-19)39-15-22(26)38-13-12-37-16-23(34)27-2/h5-7,14,17,21-22H,3-4,8-13,15-16,26H2,1-2H3,(H,27,34)(H,28,33)(H,29,35)(H,30,36)(H,31,32).

What are the key properties of N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide?

N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 552.63 g/mol, XLogP of -1.60, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 155699447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).