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

C32H38F3N3O4S — CID 135141668

IUPACethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2=O)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C32H38F3N3O4S/c1-6-42-30(39)16-26(23-13-27(36)31(37-4)28(14-23)41-5)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)43(38)40/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?,43?/m0/s1
InChIKeyPJXHLCVSNPOZHF-FAYQOREVSA-N
MW617.73 g/mol
LogP6.45
Rot. Bonds9

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

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 135141668) has the molecular formula C32H38F3N3O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
PubChem CID135141668
Molecular FormulaC32H38F3N3O4S
Molecular Weight617.73 g/mol
Exact Mass617.25
IUPAC Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2=O)c1)c1cc(N)c(NC)c(OC)c1
InChIInChI=1S/C32H38F3N3O4S/c1-6-42-30(39)16-26(23-13-27(36)31(37-4)28(14-23)41-5)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)43(38)40/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?,43?/m0/s1
InChIKeyPJXHLCVSNPOZHF-FAYQOREVSA-N
XLogP6.45
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142087
3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142109
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 144867482
azane;ethane;ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
CID 153366695
azane;ethane;ethyl (Z)-3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]prop-2-enoate
CID 153366706
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 153366714
Fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate
CID 153395667
ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
CID 163733234
3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852332
3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852349
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-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 166852397
3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852526

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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (CID 135141668) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2=O)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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is PJXHLCVSNPOZHF-FAYQOREVSA-N. The full InChI is InChI=1S/C32H38F3N3O4S/c1-6-42-30(39)16-26(23-13-27(36)31(37-4)28(14-23)41-5)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)43(38)40/h7-10,12-15,19,26,37H,6,11,16-18,36H2,1-5H3/t19-,26?,43?/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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 617.73 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 135141668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).