5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

C33H64N16O7 — CID 162038502

About 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (PubChem CID 162038502) has the molecular formula C33H64N16O7 and a molecular weight of 796.98 g/mol. Its IUPAC name is 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• PubChem CID: 162038502
• Molecular Formula: C33H64N16O7
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.51
• IUPAC Name: 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• SMILES: COCCN(CC(=O)CC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)C(C)=O
• InChI: InChI=1S/C33H64N16O7/c1-20(50)49(15-16-56-2)19-23(51)17-21(7-3-11-43-30(35)36)28(54)47-24(9-5-13-45-32(39)40)26(52)18-22(8-4-12-44-31(37)38)29(55)48-25(27(34)53)10-6-14-46-33(41)42/h21-22,24-25H,3-19H2,1-2H3,(H2,34,53)(H,47,54)(H,48,55)(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46)
• InChIKey: CYMNRMARVRZNML-UHFFFAOYSA-N
• XLogP: -4.70
• TPSA: 422.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The IUPAC name of 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (CID 162038502) is 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

What is the SMILES notation for 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The canonical SMILES for 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is COCCN(CC(=O)CC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)C(C)=O.

What is the InChIKey of 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The InChIKey is CYMNRMARVRZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N16O7/c1-20(50)49(15-16-56-2)19-23(51)17-21(7-3-11-43-30(35)36)28(54)47-24(9-5-13-45-32(39)40)26(52)18-22(8-4-12-44-31(37)38)29(55)48-25(27(34)53)10-6-14-46-33(41)42/h21-22,24-25H,3-19H2,1-2H3,(H2,34,53)(H,47,54)(H,48,55)(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46).

What are the key properties of 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide has a molecular weight of 796.98 g/mol, XLogP of -4.70, 31 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[acetyl(2-methoxyethyl)amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is sourced from PubChem (CID 162038502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).