3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C31H37F3N4O4S — CID 135142109

About 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135142109) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 135142109
• Molecular Formula: C31H37F3N4O4S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.25
• IUPAC Name: 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: CCN(N)c1c(OC)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3=O)c2)c(C)c1N
• InChI: InChI=1S/C31H37F3N4O4S/c1-5-38(36)30-26(42-4)15-24(19(3)29(30)35)25(16-28(39)40)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)43(37)41/h8-11,13-15,25H,5-7,12,16-17,35-36H2,1-4H3,(H,39,40)
• InChIKey: ORPCZXUXOLTMIA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	5.69
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]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 135142109) is 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is CCN(N)c1c(OC)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3=O)c2)c(C)c1N.

What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is ORPCZXUXOLTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-5-38(36)30-26(42-4)15-24(19(3)29(30)35)25(16-28(39)40)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)43(37)41/h8-11,13-15,25H,5-7,12,16-17,35-36H2,1-4H3,(H,39,40).

What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?

3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 618.72 g/mol, XLogP of 5.69, 9 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]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).