methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate

C25H28Cl2N2O4S — CID 70277506

IUPACmethyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1SC(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H28Cl2N2O4S/c1-25(2,3)14-29-19-10-9-15(26)11-17(19)23(16-7-5-6-8-18(16)27)34-20(24(29)32)12-21(30)28-13-22(31)33-4/h5-11,20,23H,12-14H2,1-4H3,(H,28,30)
InChIKeyARQRVCMEKAQSBG-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.26
Rot. Bonds6

About methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate

methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate (PubChem CID 70277506) has the molecular formula C25H28Cl2N2O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate
PubChem CID70277506
Molecular FormulaC25H28Cl2N2O4S
Molecular Weight523.48 g/mol
Exact Mass522.11
IUPAC Namemethyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1SC(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C25H28Cl2N2O4S/c1-25(2,3)14-29-19-10-9-15(26)11-17(19)23(16-7-5-6-8-18(16)27)34-20(24(29)32)12-21(30)28-13-22(31)33-4/h5-11,20,23H,12-14H2,1-4H3,(H,28,30)
InChIKeyARQRVCMEKAQSBG-UHFFFAOYSA-N
XLogP5.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate with MolForge

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Related Compounds

2-[5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
CID 10139565
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 67762453
(2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 67762826
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
CID 67604565
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
N-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-N-(2-cyanoethyl)acetamide
CID 70277760
2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
CID 54421702
2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride
CID 68992144
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
CID 67813333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate (CID 70277506) is methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate is COC(=O)CNC(=O)CC1SC(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate?
The InChIKey is ARQRVCMEKAQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4S/c1-25(2,3)14-29-19-10-9-15(26)11-17(19)23(16-7-5-6-8-18(16)27)34-20(24(29)32)12-21(30)28-13-22(31)33-4/h5-11,20,23H,12-14H2,1-4H3,(H,28,30).
What are the key properties of methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate?
methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate has a molecular weight of 523.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 70277506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).