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

C27H32ClN3O4S — CID 70277760

IUPACN-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-N-(2-cyanoethyl)acetamide
SMILESCOc1cccc([C@H]2S[C@@H](N(CCC#N)C(C)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H32ClN3O4S/c1-17(32)30(14-8-13-29)26-25(33)31(16-27(2,3)4)21-12-11-18(28)15-20(21)24(36-26)19-9-7-10-22(34-5)23(19)35-6/h7,9-12,15,24,26H,8,14,16H2,1-6H3/t24-,26-/m1/s1
InChIKeyCEBISEATFNIBPL-AOYPEHQESA-N
MW530.09 g/mol
LogP5.66
Rot. Bonds7

About 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

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 (PubChem CID 70277760) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-N-(2-cyanoethyl)acetamide
PubChem CID70277760
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC NameN-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-N-(2-cyanoethyl)acetamide
SMILESCOc1cccc([C@H]2S[C@@H](N(CCC#N)C(C)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H32ClN3O4S/c1-17(32)30(14-8-13-29)26-25(33)31(16-27(2,3)4)21-12-11-18(28)15-20(21)24(36-26)19-9-7-10-22(34-5)23(19)35-6/h7,9-12,15,24,26H,8,14,16H2,1-6H3/t24-,26-/m1/s1
InChIKeyCEBISEATFNIBPL-AOYPEHQESA-N
XLogP5.66
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
CID 57283688
4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid
CID 70033959
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
N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide
CID 69144353
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
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid
CID 139716136
methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
CID 70033771
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
[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium
CID 71197476
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2S[C@@H](N(CCC#N)C(C)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 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?
The InChIKey is CEBISEATFNIBPL-AOYPEHQESA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-17(32)30(14-8-13-29)26-25(33)31(16-27(2,3)4)21-12-11-18(28)15-20(21)24(36-26)19-9-7-10-22(34-5)23(19)35-6/h7,9-12,15,24,26H,8,14,16H2,1-6H3/t24-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.09 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70277760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).