2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

About 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867318) has the molecular formula C38H40N4O6S and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name	2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID	88867318
Molecular Formula	C38H40N4O6S
Molecular Weight	680.83 g/mol
Exact Mass	680.27
IUPAC Name	2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILES	COc1ccc2nc(-c3ccc(NC(=O)C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(/C=C/C(C)(C)C)cc4)cc3)[nH]c2c1
InChI	InChI=1S/C38H40N4O6S/c1-38(2,3)20-19-25-5-9-27(10-6-25)32(23-26-7-11-29(12-8-26)36(43)39-21-22-49(45,46)47)37(44)40-30-15-13-28(14-16-30)35-41-33-18-17-31(48-4)24-34(33)42-35/h5-20,24,32H,21-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,42)(H,45,46,47)/b20-19+
InChIKey	BFECEMIFYQRSKD-FMQUCBEESA-N
XLogP	6.88
TPSA	150.48 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867318) is 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is COc1ccc2nc(-c3ccc(NC(=O)C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(/C=C/C(C)(C)C)cc4)cc3)[nH]c2c1.

What is the InChIKey of 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is BFECEMIFYQRSKD-FMQUCBEESA-N. The full InChI is InChI=1S/C38H40N4O6S/c1-38(2,3)20-19-25-5-9-27(10-6-25)32(23-26-7-11-29(12-8-26)36(43)39-21-22-49(45,46)47)37(44)40-30-15-13-28(14-16-30)35-41-33-18-17-31(48-4)24-34(33)42-35/h5-20,24,32H,21-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,42)(H,45,46,47)/b20-19+.

What are the key properties of 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 680.83 g/mol, XLogP of 6.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).