3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C28H33FN4O4S — CID 135142257

About 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 135142257) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 135142257
• Molecular Formula: C28H33FN4O4S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: CCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)c(F)c1N
• InChI: InChI=1S/C28H33FN4O4S/c1-3-33(31)24-13-12-22(27(29)28(24)30)23(16-26(34)35)20-11-10-18(2)21(15-20)17-32-14-6-8-19-7-4-5-9-25(19)38(32,36)37/h4-5,7,9-13,15,23H,3,6,8,14,16-17,30-31H2,1-2H3,(H,34,35)
• InChIKey: QONLYNACGCXCNU-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 135142257) is 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)c(F)c1N.

What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The InChIKey is QONLYNACGCXCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-3-33(31)24-13-12-22(27(29)28(24)30)23(16-26(34)35)20-11-10-18(2)21(15-20)17-32-14-6-8-19-7-4-5-9-25(19)38(32,36)37/h4-5,7,9-13,15,23H,3,6,8,14,16-17,30-31H2,1-2H3,(H,34,35).

What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).