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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

C37H52F2N4O5S — CID 153366695

IUPACazane;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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCC.CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O.N
InChIInChI=1S/C35H43F2N3O5S.C2H6.H3N/c1-7-45-32(41)18-27(23-15-28(38)34(39-5)30(16-23)44-6)25-11-8-21(3)33-26(25)12-13-29(33)40-19-20(2)14-22-9-10-24(35(4,36)37)17-31(22)46(40,42)43;1-2;/h8-11,15-17,20,27,29,39H,7,12-14,18-19,38H2,1-6H3;1-2H3;1H3/t20-,27?,29?;;/m0../s1
InChIKeyMSTKXYSMQAAYEA-ICLGAYGISA-N
MW702.91 g/mol
LogP7.88
Rot. Bonds9

About 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (PubChem CID 153366695) has the molecular formula C37H52F2N4O5S and a molecular weight of 702.91 g/mol. Its IUPAC name is 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.

Molecular Properties

Compound Nameazane;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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
PubChem CID153366695
Molecular FormulaC37H52F2N4O5S
Molecular Weight702.91 g/mol
Exact Mass702.36
IUPAC Nameazane;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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
SMILESCC.CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O.N
InChIInChI=1S/C35H43F2N3O5S.C2H6.H3N/c1-7-45-32(41)18-27(23-15-28(38)34(39-5)30(16-23)44-6)25-11-8-21(3)33-26(25)12-13-29(33)40-19-20(2)14-22-9-10-24(35(4,36)37)17-31(22)46(40,42)43;1-2;/h8-11,15-17,20,27,29,39H,7,12-14,18-19,38H2,1-6H3;1-2H3;1H3/t20-,27?,29?;;/m0../s1
InChIKeyMSTKXYSMQAAYEA-ICLGAYGISA-N
XLogP7.88
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The IUPAC name of 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (CID 153366695) is 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.
What is the SMILES notation for 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The canonical SMILES for 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is CC.CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O.N.
What is the InChIKey of 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
The InChIKey is MSTKXYSMQAAYEA-ICLGAYGISA-N. The full InChI is InChI=1S/C35H43F2N3O5S.C2H6.H3N/c1-7-45-32(41)18-27(23-15-28(38)34(39-5)30(16-23)44-6)25-11-8-21(3)33-26(25)12-13-29(33)40-19-20(2)14-22-9-10-24(35(4,36)37)17-31(22)46(40,42)43;1-2;/h8-11,15-17,20,27,29,39H,7,12-14,18-19,38H2,1-6H3;1-2H3;1H3/t20-,27?,29?;;/m0../s1.
What are the key properties of 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?
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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate has a molecular weight of 702.91 g/mol, XLogP of 7.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 153366695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).