ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate

C29H33F3N4O4S — CID 144867555

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)c(CN2CCOc3ccccc3S2=O)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C29H33F3N4O4S/c1-4-39-27(37)16-22(21-10-12-24(35(3)34)28(33)18(21)2)19-9-11-23(29(30,31)32)20(15-19)17-36-13-14-40-25-7-5-6-8-26(25)41(36)38/h5-12,15,22H,4,13-14,16-17,33-34H2,1-3H3
InChIKeyKNFIZOMJJWWQSE-UHFFFAOYSA-N
MW590.67 g/mol
LogP4.91
Rot. Bonds8

About ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 144867555) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
PubChem CID144867555
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)c(CN2CCOc3ccccc3S2=O)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C29H33F3N4O4S/c1-4-39-27(37)16-22(21-10-12-24(35(3)34)28(33)18(21)2)19-9-11-23(29(30,31)32)20(15-19)17-36-13-14-40-25-7-5-6-8-26(25)41(36)38/h5-12,15,22H,4,13-14,16-17,33-34H2,1-3H3
InChIKeyKNFIZOMJJWWQSE-UHFFFAOYSA-N
XLogP4.91
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate (CID 144867555) is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(C(F)(F)F)c(CN2CCOc3ccccc3S2=O)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KNFIZOMJJWWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-4-39-27(37)16-22(21-10-12-24(35(3)34)28(33)18(21)2)19-9-11-23(29(30,31)32)20(15-19)17-36-13-14-40-25-7-5-6-8-26(25)41(36)38/h5-12,15,22H,4,13-14,16-17,33-34H2,1-3H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 590.67 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 144867555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).