azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

C26H42N4O6S — CID 71734594

IUPACazane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.N.N
InChIInChI=1S/C26H36N2O6S.2H3N/c1-4-6-12-26(5-2)17-35(32,33)23-13-19(15-27-21(16-29)25(30)31)22(34-3)14-20(23)24(28-26)18-10-8-7-9-11-18;;/h7-11,13-14,21,24,27-29H,4-6,12,15-17H2,1-3H3,(H,30,31);2*1H3/t21-,24+,26+;;/m0../s1
InChIKeyHLUQHCOPQHNKQL-MNCHEZEGSA-N
MW538.71 g/mol
LogP3.36
Rot. Bonds11

About azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 71734594) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Nameazane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID71734594
Molecular FormulaC26H42N4O6S
Molecular Weight538.71 g/mol
Exact Mass538.28
IUPAC Nameazane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.N.N
InChIInChI=1S/C26H36N2O6S.2H3N/c1-4-6-12-26(5-2)17-35(32,33)23-13-19(15-27-21(16-29)25(30)31)22(34-3)14-20(23)24(28-26)18-10-8-7-9-11-18;;/h7-11,13-14,21,24,27-29H,4-6,12,15-17H2,1-3H3,(H,30,31);2*1H3/t21-,24+,26+;;/m0../s1
InChIKeyHLUQHCOPQHNKQL-MNCHEZEGSA-N
XLogP3.36
TPSA194.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (CID 71734594) is azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.N.N.
What is the InChIKey of azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is HLUQHCOPQHNKQL-MNCHEZEGSA-N. The full InChI is InChI=1S/C26H36N2O6S.2H3N/c1-4-6-12-26(5-2)17-35(32,33)23-13-19(15-27-21(16-29)25(30)31)22(34-3)14-20(23)24(28-26)18-10-8-7-9-11-18;;/h7-11,13-14,21,24,27-29H,4-6,12,15-17H2,1-3H3,(H,30,31);2*1H3/t21-,24+,26+;;/m0../s1.
What are the key properties of azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 538.71 g/mol, XLogP of 3.36, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 71734594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).