4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid

C24H30ClN3O5S — CID 59452290

About 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid

4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid (PubChem CID 59452290) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid
• PubChem CID: 59452290
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid
• SMILES: CN1CCc2ccc(NC(=O)[C@@](C)(COCCCC(=O)O)NC(=O)c3ccc(Cl)s3)cc2CC1
• InChI: InChI=1S/C24H30ClN3O5S/c1-24(15-33-13-3-4-21(29)30,27-22(31)19-7-8-20(25)34-19)23(32)26-18-6-5-16-9-11-28(2)12-10-17(16)14-18/h5-8,14H,3-4,9-13,15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t24-/m1/s1
• InChIKey: WTMBIZHDYROVNB-XMMPIXPASA-N
• XLogP: 3.44
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid?

The IUPAC name of 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid (CID 59452290) is 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid.

What is the SMILES notation for 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid?

The canonical SMILES for 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid is CN1CCc2ccc(NC(=O)[C@@](C)(COCCCC(=O)O)NC(=O)c3ccc(Cl)s3)cc2CC1.

What is the InChIKey of 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid?

The InChIKey is WTMBIZHDYROVNB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-24(15-33-13-3-4-21(29)30,27-22(31)19-7-8-20(25)34-19)23(32)26-18-6-5-16-9-11-28(2)12-10-17(16)14-18/h5-8,14H,3-4,9-13,15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t24-/m1/s1.

What are the key properties of 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid?

4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid has a molecular weight of 508.04 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid is sourced from PubChem (CID 59452290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).