ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

C32H38F3N3O5S — CID 166852397

IUPACethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C32H38F3N3O5S/c1-6-43-30(39)16-26(23-13-27(36)31(37-4)28(14-23)42-5)21-8-7-20(3)24(12-21)18-38-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)44(38,40)41/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?/m0/s1
InChIKeyUJOJPCIZDXNLFJ-SXMXNQBWSA-N
MW633.73 g/mol
LogP6.11
Rot. Bonds9

About ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 166852397) has the molecular formula C32H38F3N3O5S and a molecular weight of 633.73 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
PubChem CID166852397
Molecular FormulaC32H38F3N3O5S
Molecular Weight633.73 g/mol
Exact Mass633.25
IUPAC Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C32H38F3N3O5S/c1-6-43-30(39)16-26(23-13-27(36)31(37-4)28(14-23)42-5)21-8-7-20(3)24(12-21)18-38-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)44(38,40)41/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?/m0/s1
InChIKeyUJOJPCIZDXNLFJ-SXMXNQBWSA-N
XLogP6.11
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (CID 166852397) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(N)c(NC)c(OC)c1.
What is the InChIKey of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is UJOJPCIZDXNLFJ-SXMXNQBWSA-N. The full InChI is InChI=1S/C32H38F3N3O5S/c1-6-43-30(39)16-26(23-13-27(36)31(37-4)28(14-23)42-5)21-8-7-20(3)24(12-21)18-38-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)44(38,40)41/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?/m0/s1.
What are the key properties of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 633.73 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 166852397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).