N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide

C29H52N8O8 — CID 123564763

About N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide

N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide (PubChem CID 123564763) has the molecular formula C29H52N8O8 and a molecular weight of 640.78 g/mol. Its IUPAC name is N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide.

Molecular Properties

• Compound Name: N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide
• PubChem CID: 123564763
• Molecular Formula: C29H52N8O8
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.39
• IUPAC Name: N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide
• SMILES: CC(=O)C(CCCCN)NC(=O)CCC(=O)NCC=NOCCCON=CCNC(=O)CCC(=O)NC(CCCCN)C(C)=O
• InChI: InChI=1S/C29H52N8O8/c1-22(38)24(8-3-5-14-30)36-28(42)12-10-26(40)32-16-18-34-44-20-7-21-45-35-19-17-33-27(41)11-13-29(43)37-25(23(2)39)9-4-6-15-31/h18-19,24-25H,3-17,20-21,30-31H2,1-2H3,(H,32,40)(H,33,41)(H,36,42)(H,37,43)
• InChIKey: NJPUTYDEELKQPS-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 245.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide?

The IUPAC name of N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide (CID 123564763) is N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide.

What is the SMILES notation for N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide?

The canonical SMILES for N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide is CC(=O)C(CCCCN)NC(=O)CCC(=O)NCC=NOCCCON=CCNC(=O)CCC(=O)NC(CCCCN)C(C)=O.

What is the InChIKey of N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide?

The InChIKey is NJPUTYDEELKQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O8/c1-22(38)24(8-3-5-14-30)36-28(42)12-10-26(40)32-16-18-34-44-20-7-21-45-35-19-17-33-27(41)11-13-29(43)37-25(23(2)39)9-4-6-15-31/h18-19,24-25H,3-17,20-21,30-31H2,1-2H3,(H,32,40)(H,33,41)(H,36,42)(H,37,43).

What are the key properties of N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide?

N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide has a molecular weight of 640.78 g/mol, XLogP of -0.42, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(7-amino-2-oxoheptan-3-yl)-N-[2-[3-[2-[[4-[(7-amino-2-oxoheptan-3-yl)amino]-4-oxobutanoyl]amino]ethylideneamino]oxypropoxyimino]ethyl]butanediamide is sourced from PubChem (CID 123564763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).