N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide

C48H74N8O5 — CID 57034860

About N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide

N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide (PubChem CID 57034860) has the molecular formula C48H74N8O5 and a molecular weight of 843.17 g/mol. Its IUPAC name is N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide.

Molecular Properties

• Compound Name: N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide
• PubChem CID: 57034860
• Molecular Formula: C48H74N8O5
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.58
• IUPAC Name: N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide
• SMILES: Cc1nc2cnccc2n1CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCCCn1c(C)nc2cnccc21
• InChI: InChI=1S/C48H74N8O5/c1-35(2)31-43(53(7)47(59)19-15-11-9-13-17-27-55-37(5)51-39-33-49-25-21-41(39)55)45(57)23-29-61-30-24-46(58)44(32-36(3)4)54(8)48(60)20-16-12-10-14-18-28-56-38(6)52-40-34-50-26-22-42(40)56/h21-22,25-26,33-36,43-44H,9-20,23-24,27-32H2,1-8H3/t43-,44-/m0/s1
• InChIKey: IJLDFALNEJLEAI-CXNSMIOJSA-N
• XLogP: 8.86
• TPSA: 145.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide?

The IUPAC name of N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide (CID 57034860) is N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide.

What is the SMILES notation for N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide?

The canonical SMILES for N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide is Cc1nc2cnccc2n1CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCCCn1c(C)nc2cnccc21.

What is the InChIKey of N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide?

The InChIKey is IJLDFALNEJLEAI-CXNSMIOJSA-N. The full InChI is InChI=1S/C48H74N8O5/c1-35(2)31-43(53(7)47(59)19-15-11-9-13-17-27-55-37(5)51-39-33-49-25-21-41(39)55)45(57)23-29-61-30-24-46(58)44(32-36(3)4)54(8)48(60)20-16-12-10-14-18-28-56-38(6)52-40-34-50-26-22-42(40)56/h21-22,25-26,33-36,43-44H,9-20,23-24,27-32H2,1-8H3/t43-,44-/m0/s1.

What are the key properties of N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide?

N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide has a molecular weight of 843.17 g/mol, XLogP of 8.86, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide is sourced from PubChem (CID 57034860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).