2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

C42H51ClN6O5S — CID 18659953

About 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18659953) has the molecular formula C42H51ClN6O5S and a molecular weight of 787.43 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
• PubChem CID: 18659953
• Molecular Formula: C42H51ClN6O5S
• Molecular Weight: 787.43 g/mol
• Exact Mass: 786.33
• IUPAC Name: 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
• SMILES: Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OCCOCCN4CCN(Cc5ccc(-c6ccccc6Cl)cc5)CC4)cc3)nccc2[nH]1
• InChI: InChI=1S/C42H51ClN6O5S/c1-30(2)27-40(47(4)55(51,52)35-15-11-32(12-16-35)28-39-41-38(17-18-44-39)45-31(3)46-41)42(50)54-26-25-53-24-23-48-19-21-49(22-20-48)29-33-9-13-34(14-10-33)36-7-5-6-8-37(36)43/h5-18,30,40H,19-29H2,1-4H3,(H,45,46)/t40-/m0/s1
• InChIKey: BPKHFRLEVDEZRH-FAIXQHPJSA-N
• XLogP: 6.59
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.43
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?

The IUPAC name of 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18659953) is 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.

What is the SMILES notation for 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?

The canonical SMILES for 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OCCOCCN4CCN(Cc5ccc(-c6ccccc6Cl)cc5)CC4)cc3)nccc2[nH]1.

What is the InChIKey of 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?

The InChIKey is BPKHFRLEVDEZRH-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H51ClN6O5S/c1-30(2)27-40(47(4)55(51,52)35-15-11-32(12-16-35)28-39-41-38(17-18-44-39)45-31(3)46-41)42(50)54-26-25-53-24-23-48-19-21-49(22-20-48)29-33-9-13-34(14-10-33)36-7-5-6-8-37(36)43/h5-18,30,40H,19-29H2,1-4H3,(H,45,46)/t40-/m0/s1.

What are the key properties of 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?

2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 787.43 g/mol, XLogP of 6.59, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18659953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).