2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

C25H28N2O5S — CID 24969536

IUPAC2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1ccc([C@H]2S[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(C#N)cc32)c(OC)c1
InChIInChI=1S/C25H28N2O5S/c1-25(2,3)14-27-19-9-6-15(13-26)10-18(19)23(33-21(24(27)30)12-22(28)29)17-8-7-16(31-4)11-20(17)32-5/h6-11,21,23H,12,14H2,1-5H3,(H,28,29)/t21-,23-/m1/s1
InChIKeyNVCKOESODZXYQI-FYYLOGMGSA-N
MW468.58 g/mol
LogP4.63
Rot. Bonds6

About 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 24969536) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID24969536
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1ccc([C@H]2S[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(C#N)cc32)c(OC)c1
InChIInChI=1S/C25H28N2O5S/c1-25(2,3)14-27-19-9-6-15(13-26)10-18(19)23(33-21(24(27)30)12-22(28)29)17-8-7-16(31-4)11-20(17)32-5/h6-11,21,23H,12,14H2,1-5H3,(H,28,29)/t21-,23-/m1/s1
InChIKeyNVCKOESODZXYQI-FYYLOGMGSA-N
XLogP4.63
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (CID 24969536) is 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is COc1ccc([C@H]2S[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(C#N)cc32)c(OC)c1.
What is the InChIKey of 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is NVCKOESODZXYQI-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-25(2,3)14-27-19-9-6-15(13-26)10-18(19)23(33-21(24(27)30)12-22(28)29)17-8-7-16(31-4)11-20(17)32-5/h6-11,21,23H,12,14H2,1-5H3,(H,28,29)/t21-,23-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 468.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-cyano-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 24969536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).