N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide

C50H78N8O5 — CID 57183476

About N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide

N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide (PubChem CID 57183476) has the molecular formula C50H78N8O5 and a molecular weight of 871.22 g/mol. Its IUPAC name is N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide.

Molecular Properties

• Compound Name: N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide
• PubChem CID: 57183476
• Molecular Formula: C50H78N8O5
• Molecular Weight: 871.22 g/mol
• Exact Mass: 870.61
• IUPAC Name: N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide
• SMILES: Cc1nc2cnccc2n1CCCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCCCCn1c(C)nc2cnccc21
• InChI: InChI=1S/C50H78N8O5/c1-37(2)33-45(55(7)49(61)21-17-13-9-11-15-19-29-57-39(5)53-41-35-51-27-23-43(41)57)47(59)25-31-63-32-26-48(60)46(34-38(3)4)56(8)50(62)22-18-14-10-12-16-20-30-58-40(6)54-42-36-52-28-24-44(42)58/h23-24,27-28,35-38,45-46H,9-22,25-26,29-34H2,1-8H3/t45-,46-/m0/s1
• InChIKey: VVLSATIVVVGDQE-ZYBCLOSLSA-N
• XLogP: 9.64
• TPSA: 145.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.22
LogP ≤ 5	9.64
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-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide?

The IUPAC name of N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide (CID 57183476) is N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide.

What is the SMILES notation for N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide?

The canonical SMILES for N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide is Cc1nc2cnccc2n1CCCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCCCCn1c(C)nc2cnccc21.

What is the InChIKey of N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide?

The InChIKey is VVLSATIVVVGDQE-ZYBCLOSLSA-N. The full InChI is InChI=1S/C50H78N8O5/c1-37(2)33-45(55(7)49(61)21-17-13-9-11-15-19-29-57-39(5)53-41-35-51-27-23-43(41)57)47(59)25-31-63-32-26-48(60)46(34-38(3)4)56(8)50(62)22-18-14-10-12-16-20-30-58-40(6)54-42-36-52-28-24-44(42)58/h23-24,27-28,35-38,45-46H,9-22,25-26,29-34H2,1-8H3/t45-,46-/m0/s1.

What are the key properties of N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide?

N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide has a molecular weight of 871.22 g/mol, XLogP of 9.64, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide is sourced from PubChem (CID 57183476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).