ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

C33H40FN3O5S — CID 153366736

IUPACethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CC[C@H]2N1C[C@@H](C)Cc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C33H40FN3O5S/c1-6-42-31(38)17-26(22-14-27(35)33(36-4)29(15-22)41-5)24-10-7-20(3)32-25(24)11-12-28(32)37-18-19(2)13-21-8-9-23(34)16-30(21)43(37,39)40/h7-10,14-16,19,26,28,36H,6,11-13,17-18,35H2,1-5H3/t19-,26?,28+/m0/s1
InChIKeyFIIAAPCJYHYZAK-FVTDGNEISA-N
MW609.76 g/mol
LogP5.72
Rot. Bonds8

About ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (PubChem CID 153366736) has the molecular formula C33H40FN3O5S and a molecular weight of 609.76 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
PubChem CID153366736
Molecular FormulaC33H40FN3O5S
Molecular Weight609.76 g/mol
Exact Mass609.27
IUPAC Nameethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CC[C@H]2N1C[C@@H](C)Cc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C33H40FN3O5S/c1-6-42-31(38)17-26(22-14-27(35)33(36-4)29(15-22)41-5)24-10-7-20(3)32-25(24)11-12-28(32)37-18-19(2)13-21-8-9-23(34)16-30(21)43(37,39)40/h7-10,14-16,19,26,28,36H,6,11-13,17-18,35H2,1-5H3/t19-,26?,28+/m0/s1
InChIKeyFIIAAPCJYHYZAK-FVTDGNEISA-N
XLogP5.72
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 55.72
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-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135141668
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
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
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
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 153366696
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 153366707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (CID 153366736) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CC[C@H]2N1C[C@@H](C)Cc2ccc(F)cc2S1(=O)=O.
What is the InChIKey of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The InChIKey is FIIAAPCJYHYZAK-FVTDGNEISA-N. The full InChI is InChI=1S/C33H40FN3O5S/c1-6-42-31(38)17-26(22-14-27(35)33(36-4)29(15-22)41-5)24-10-7-20(3)32-25(24)11-12-28(32)37-18-19(2)13-21-8-9-23(34)16-30(21)43(37,39)40/h7-10,14-16,19,26,28,36H,6,11-13,17-18,35H2,1-5H3/t19-,26?,28+/m0/s1.
What are the key properties of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate has a molecular weight of 609.76 g/mol, XLogP of 5.72, 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-5-methoxy-4-(methylamino)phenyl]-3-[(1R)-1-[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 153366736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).