4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

C31H42N6O2S — CID 66837027

About 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 66837027) has the molecular formula C31H42N6O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 66837027
• Molecular Formula: C31H42N6O2S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.31
• IUPAC Name: 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN)C(=O)NC(/C=C/C(N)Cc2ccccc2)Cc2ccccc2)cs1
• InChI: InChI=1S/C31H42N6O2S/c1-22(2)30-35-27(21-40-30)20-37(3)31(39)36-28(16-17-32)29(38)34-26(19-24-12-8-5-9-13-24)15-14-25(33)18-23-10-6-4-7-11-23/h4-15,21-22,25-26,28H,16-20,32-33H2,1-3H3,(H,34,38)(H,36,39)/b15-14+
• InChIKey: NLFXAYZHNJPHPQ-CCEZHUSRSA-N
• XLogP: 3.98
• TPSA: 126.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The IUPAC name of 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 66837027) is 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

What is the SMILES notation for 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The canonical SMILES for 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is CC(C)c1nc(CN(C)C(=O)NC(CCN)C(=O)NC(/C=C/C(N)Cc2ccccc2)Cc2ccccc2)cs1.

What is the InChIKey of 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The InChIKey is NLFXAYZHNJPHPQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H42N6O2S/c1-22(2)30-35-27(21-40-30)20-37(3)31(39)36-28(16-17-32)29(38)34-26(19-24-12-8-5-9-13-24)15-14-25(33)18-23-10-6-4-7-11-23/h4-15,21-22,25-26,28H,16-20,32-33H2,1-3H3,(H,34,38)(H,36,39)/b15-14+.

What are the key properties of 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 562.78 g/mol, XLogP of 3.98, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(E)-5-amino-1,6-diphenylhex-3-en-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 66837027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).