4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid

C39H46Cl2N8O5 — CID 167379878

About 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid

4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid (PubChem CID 167379878) has the molecular formula C39H46Cl2N8O5 and a molecular weight of 777.75 g/mol. Its IUPAC name is 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid
• PubChem CID: 167379878
• Molecular Formula: C39H46Cl2N8O5
• Molecular Weight: 777.75 g/mol
• Exact Mass: 776.30
• IUPAC Name: 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid
• SMILES: CC(C)C(=O)CCCN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCCC(=O)O)C6)c4Cl)c3Cl)n2C)C1
• InChI: InChI=1S/C39H46Cl2N8O5/c1-23(2)32(50)13-7-17-48-19-15-30-28(21-48)42-36(46(30)3)38(53)44-26-11-5-9-24(34(26)40)25-10-6-12-27(35(25)41)45-39(54)37-43-29-22-49(18-8-14-33(51)52)20-16-31(29)47(37)4/h5-6,9-12,23H,7-8,13-22H2,1-4H3,(H,44,53)(H,45,54)(H,51,52)
• InChIKey: YSIMYIUVTKTYLI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 154.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.75
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid?

The IUPAC name of 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid (CID 167379878) is 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid.

What is the SMILES notation for 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid?

The canonical SMILES for 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid is CC(C)C(=O)CCCN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCCC(=O)O)C6)c4Cl)c3Cl)n2C)C1.

What is the InChIKey of 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid?

The InChIKey is YSIMYIUVTKTYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl2N8O5/c1-23(2)32(50)13-7-17-48-19-15-30-28(21-48)42-36(46(30)3)38(53)44-26-11-5-9-24(34(26)40)25-10-6-12-27(35(25)41)45-39(54)37-43-29-22-49(18-8-14-33(51)52)20-16-31(29)47(37)4/h5-6,9-12,23H,7-8,13-22H2,1-4H3,(H,44,53)(H,45,54)(H,51,52).

What are the key properties of 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid?

4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid has a molecular weight of 777.75 g/mol, XLogP of 6.22, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid is sourced from PubChem (CID 167379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).