6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid

C38H61N7O5 — CID 151908690

About 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid

6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid (PubChem CID 151908690) has the molecular formula C38H61N7O5 and a molecular weight of 695.95 g/mol. Its IUPAC name is 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
• PubChem CID: 151908690
• Molecular Formula: C38H61N7O5
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.47
• IUPAC Name: 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
• SMILES: CCCC(C)NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C38H61N7O5/c1-3-18-31(2)43-38(50)44-34(37(48)49)21-12-16-27-42-36(47)23-9-5-4-8-22-35(46)41-26-13-6-7-17-28-45(29-32-19-10-14-24-39-32)30-33-20-11-15-25-40-33/h10-11,14-15,19-20,24-25,31,34H,3-9,12-13,16-18,21-23,26-30H2,1-2H3,(H,41,46)(H,42,47)(H,48,49)(H2,43,44,50)
• InChIKey: SUHGBVQUCAFULG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 165.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid?

The IUPAC name of 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid (CID 151908690) is 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid.

What is the SMILES notation for 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid?

The canonical SMILES for 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid is CCCC(C)NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O.

What is the InChIKey of 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid?

The InChIKey is SUHGBVQUCAFULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N7O5/c1-3-18-31(2)43-38(50)44-34(37(48)49)21-12-16-27-42-36(47)23-9-5-4-8-22-35(46)41-26-13-6-7-17-28-45(29-32-19-10-14-24-39-32)30-33-20-11-15-25-40-33/h10-11,14-15,19-20,24-25,31,34H,3-9,12-13,16-18,21-23,26-30H2,1-2H3,(H,41,46)(H,42,47)(H,48,49)(H2,43,44,50).

What are the key properties of 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid?

6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 695.95 g/mol, XLogP of 5.72, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 151908690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).