1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid

C31H40N2O6S — CID 70031815

IUPAC1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(C)cc32)c1OC
InChIInChI=1S/C31H40N2O6S/c1-19-10-11-23-22(16-19)28(21-8-7-9-24(38-5)27(21)39-6)40-25(29(35)33(23)18-31(2,3)4)17-26(34)32-14-12-20(13-15-32)30(36)37/h7-11,16,20,25,28H,12-15,17-18H2,1-6H3,(H,36,37)/t25-,28-/m0/s1
InChIKeyVTSPMDCBQRILGZ-LSYYVWMOSA-N
MW568.74 g/mol
LogP5.31
Rot. Bonds7

About 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 70031815) has the molecular formula C31H40N2O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID70031815
Molecular FormulaC31H40N2O6S
Molecular Weight568.74 g/mol
Exact Mass568.26
IUPAC Name1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(C)cc32)c1OC
InChIInChI=1S/C31H40N2O6S/c1-19-10-11-23-22(16-19)28(21-8-7-9-24(38-5)27(21)39-6)40-25(29(35)33(23)18-31(2,3)4)17-26(34)32-14-12-20(13-15-32)30(36)37/h7-11,16,20,25,28H,12-15,17-18H2,1-6H3,(H,36,37)/t25-,28-/m0/s1
InChIKeyVTSPMDCBQRILGZ-LSYYVWMOSA-N
XLogP5.31
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 70031815) is 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid is COc1cccc([C@@H]2S[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(C)cc32)c1OC.
What is the InChIKey of 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is VTSPMDCBQRILGZ-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H40N2O6S/c1-19-10-11-23-22(16-19)28(21-8-7-9-24(38-5)27(21)39-6)40-25(29(35)33(23)18-31(2,3)4)17-26(34)32-14-12-20(13-15-32)30(36)37/h7-11,16,20,25,28H,12-15,17-18H2,1-6H3,(H,36,37)/t25-,28-/m0/s1.
What are the key properties of 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 568.74 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70031815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).