4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide

C30H59N7O5 — CID 170415561

About 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide

4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide (PubChem CID 170415561) has the molecular formula C30H59N7O5 and a molecular weight of 597.85 g/mol. Its IUPAC name is 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide.

Molecular Properties

• Compound Name: 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
• PubChem CID: 170415561
• Molecular Formula: C30H59N7O5
• Molecular Weight: 597.85 g/mol
• Exact Mass: 597.46
• IUPAC Name: 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
• SMILES: CNCCCCC(NC(=O)CCC(CC(C)=O)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC)C(C)=O
• InChI: InChI=1S/C30H59N7O5/c1-22(38)21-24(16-17-28(40)36-25(23(2)39)13-7-10-18-31-3)35-30(42)27(15-9-12-20-33-5)37-29(41)26(34-6)14-8-11-19-32-4/h24-27,31-34H,7-21H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)
• InChIKey: JVZDGBQGTGQGDO-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 169.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.85
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide?

The IUPAC name of 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide (CID 170415561) is 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide.

What is the SMILES notation for 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide?

The canonical SMILES for 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide is CNCCCCC(NC(=O)CCC(CC(C)=O)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC)C(C)=O.

What is the InChIKey of 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide?

The InChIKey is JVZDGBQGTGQGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N7O5/c1-22(38)21-24(16-17-28(40)36-25(23(2)39)13-7-10-18-31-3)35-30(42)27(15-9-12-20-33-5)37-29(41)26(34-6)14-8-11-19-32-4/h24-27,31-34H,7-21H2,1-6H3,(H,35,42)(H,36,40)(H,37,41).

What are the key properties of 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide?

4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide has a molecular weight of 597.85 g/mol, XLogP of 0.55, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide is sourced from PubChem (CID 170415561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).