(Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid

C29H28N4O4 — CID 59038395

About (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid

(Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid (PubChem CID 59038395) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid
• PubChem CID: 59038395
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid
• SMILES: Cc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc(C)c1C(=O)N/C(=C\c1nc[nH]c1C)C(=O)O
• InChI: InChI=1S/C29H28N4O4/c1-16-12-21(27(34)32-18(3)22-11-7-9-20-8-5-6-10-23(20)22)13-17(2)26(16)28(35)33-25(29(36)37)14-24-19(4)30-15-31-24/h5-15,18H,1-4H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/b25-14-/t18-/m1/s1
• InChIKey: XHUHKWPDDAIFNK-DBXOKZBGSA-N
• XLogP: 4.83
• TPSA: 124.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid?

The IUPAC name of (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid (CID 59038395) is (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid?

The canonical SMILES for (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid is Cc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc(C)c1C(=O)N/C(=C\c1nc[nH]c1C)C(=O)O.

What is the InChIKey of (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid?

The InChIKey is XHUHKWPDDAIFNK-DBXOKZBGSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-16-12-21(27(34)32-18(3)22-11-7-9-20-8-5-6-10-23(20)22)13-17(2)26(16)28(35)33-25(29(36)37)14-24-19(4)30-15-31-24/h5-15,18H,1-4H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/b25-14-/t18-/m1/s1.

What are the key properties of (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid?

(Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid has a molecular weight of 496.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 59038395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).