[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate

C30H36N4O6S — CID 22861040

About [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate (PubChem CID 22861040) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
• PubChem CID: 22861040
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OC[C@H](CC(C)C)N(C)S(=O)(=O)c2ccc(Cc3nccc4[nH]c(C)nc34)cc2)cc1OC
• InChI: InChI=1S/C30H36N4O6S/c1-19(2)15-23(18-40-30(35)22-9-12-27(38-5)28(17-22)39-6)34(4)41(36,37)24-10-7-21(8-11-24)16-26-29-25(13-14-31-26)32-20(3)33-29/h7-14,17,19,23H,15-16,18H2,1-6H3,(H,32,33)/t23-/m0/s1
• InChIKey: VBOUOZNATWWFSF-QHCPKHFHSA-N
• XLogP: 4.77
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate?

The IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate (CID 22861040) is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC[C@H](CC(C)C)N(C)S(=O)(=O)c2ccc(Cc3nccc4[nH]c(C)nc34)cc2)cc1OC.

What is the InChIKey of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate?

The InChIKey is VBOUOZNATWWFSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-19(2)15-23(18-40-30(35)22-9-12-27(38-5)28(17-22)39-6)34(4)41(36,37)24-10-7-21(8-11-24)16-26-29-25(13-14-31-26)32-20(3)33-29/h7-14,17,19,23H,15-16,18H2,1-6H3,(H,32,33)/t23-/m0/s1.

What are the key properties of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate?

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate has a molecular weight of 580.71 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 22861040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).