(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

C26H36N2O5S — CID 121381068

IUPAC(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
SMILESCCCC[C@]1(CC)CS(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36N2O5S/c1-4-6-12-26(5-2)17-34(32)23-13-19(15-27-21(16-29)25(30)31)22(33-3)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)/t21-,24+,26+,34?/m0/s1
InChIKeySIZJGPSNERFABD-RHUPRUESSA-N
MW488.65 g/mol
LogP3.37
Rot. Bonds11

About (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 121381068) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID121381068
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
SMILESCCCC[C@]1(CC)CS(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36N2O5S/c1-4-6-12-26(5-2)17-34(32)23-13-19(15-27-21(16-29)25(30)31)22(33-3)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)/t21-,24+,26+,34?/m0/s1
InChIKeySIZJGPSNERFABD-RHUPRUESSA-N
XLogP3.37
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (CID 121381068) is (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is CCCC[C@]1(CC)CS(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is SIZJGPSNERFABD-RHUPRUESSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-4-6-12-26(5-2)17-34(32)23-13-19(15-27-21(16-29)25(30)31)22(33-3)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)/t21-,24+,26+,34?/m0/s1.
What are the key properties of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 488.65 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 121381068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).