2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene

C30H49N3O4S — CID 142239033

About 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene

2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene (PubChem CID 142239033) has the molecular formula C30H49N3O4S and a molecular weight of 547.81 g/mol. Its IUPAC name is 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene.

Molecular Properties

• Compound Name: 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene
• PubChem CID: 142239033
• Molecular Formula: C30H49N3O4S
• Molecular Weight: 547.81 g/mol
• Exact Mass: 547.34
• IUPAC Name: 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene
• SMILES: C/C=C(C)\C=C/CC.CC.CC.COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(N)=O)c1C
• InChI: InChI=1S/C18H23N3O4S.C8H14.2C2H6/c1-11-14(15(19)22)20-16(21(11)9-10-25-4)12-5-7-13(8-6-12)26-18(2,3)17(23)24;1-4-6-7-8(3)5-2;2*1-2/h5-8H,9-10H2,1-4H3,(H2,19,22)(H,23,24);5-7H,4H2,1-3H3;2*1-2H3/b;7-6-,8-5-
• InChIKey: BJXRAXPIMGMWGZ-FJPMYHQNSA-N
• XLogP: 7.53
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.81
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene?

The IUPAC name of 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene (CID 142239033) is 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene.

What is the SMILES notation for 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene?

The canonical SMILES for 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene is C/C=C(C)\C=C/CC.CC.CC.COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(N)=O)c1C.

What is the InChIKey of 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene?

The InChIKey is BJXRAXPIMGMWGZ-FJPMYHQNSA-N. The full InChI is InChI=1S/C18H23N3O4S.C8H14.2C2H6/c1-11-14(15(19)22)20-16(21(11)9-10-25-4)12-5-7-13(8-6-12)26-18(2,3)17(23)24;1-4-6-7-8(3)5-2;2*1-2/h5-8H,9-10H2,1-4H3,(H2,19,22)(H,23,24);5-7H,4H2,1-3H3;2*1-2H3/b;7-6-,8-5-;;.

What are the key properties of 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene?

2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene has a molecular weight of 547.81 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-carbamoyl-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid;ethane;(2Z,4Z)-3-methylhepta-2,4-diene is sourced from PubChem (CID 142239033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).