2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid

C29H36N2O2S — CID 71120711

About 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid

2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid (PubChem CID 71120711) has the molecular formula C29H36N2O2S and a molecular weight of 476.69 g/mol. Its IUPAC name is 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid
• PubChem CID: 71120711
• Molecular Formula: C29H36N2O2S
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.25
• IUPAC Name: 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCC(=O)O)cn3)c2)C(C)C)cc1
• InChI: InChI=1S/C29H36N2O2S/c1-5-24(6-2)25-11-13-27(14-12-25)31(21(3)4)18-22-8-7-9-26(16-22)28-15-10-23(17-30-28)19-34-20-29(32)33/h7-17,21,24H,5-6,18-20H2,1-4H3,(H,32,33)
• InChIKey: DEJBIJWZZIIOCH-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid?

The IUPAC name of 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid (CID 71120711) is 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid.

What is the SMILES notation for 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid?

The canonical SMILES for 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCC(=O)O)cn3)c2)C(C)C)cc1.

What is the InChIKey of 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid?

The InChIKey is DEJBIJWZZIIOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2S/c1-5-24(6-2)25-11-13-27(14-12-25)31(21(3)4)18-22-8-7-9-26(16-22)28-15-10-23(17-30-28)19-34-20-29(32)33/h7-17,21,24H,5-6,18-20H2,1-4H3,(H,32,33).

What are the key properties of 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid?

2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid has a molecular weight of 476.69 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]-3-pyridinyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 71120711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).