3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide

C27H25ClF3N5O6S — CID 164874572

IUPAC3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide
SMILESC=CCC(F)(F)C(C)(O)CNC(=O)c1nc(-c2cc3c(cc2F)S(=O)(=C=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C27H25ClF3N5O6S/c1-3-8-27(30,31)26(2,40)13-33-23(38)24-34-22(35-42-24)17-9-20-21(10-18(17)29)43(41,14-37)12-19(32)25(39)36(20)11-15-4-6-16(28)7-5-15/h3-7,9-10,19,40H,1,8,11-13,32H2,2H3,(H,33,38)/t19-,26?,43?/m0/s1
InChIKeyMFOQPJFDJZEVMY-FAYQOREVSA-N
MW640.04 g/mol
LogP2.81
Rot. Bonds9

About 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide

3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 164874572) has the molecular formula C27H25ClF3N5O6S and a molecular weight of 640.04 g/mol. Its IUPAC name is 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID164874572
Molecular FormulaC27H25ClF3N5O6S
Molecular Weight640.04 g/mol
Exact Mass639.12
IUPAC Name3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide
SMILESC=CCC(F)(F)C(C)(O)CNC(=O)c1nc(-c2cc3c(cc2F)S(=O)(=C=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C27H25ClF3N5O6S/c1-3-8-27(30,31)26(2,40)13-33-23(38)24-34-22(35-42-24)17-9-20-21(10-18(17)29)43(41,14-37)12-19(32)25(39)36(20)11-15-4-6-16(28)7-5-15/h3-7,9-10,19,40H,1,8,11-13,32H2,2H3,(H,33,38)/t19-,26?,43?/m0/s1
InChIKeyMFOQPJFDJZEVMY-FAYQOREVSA-N
XLogP2.81
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.04
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573485
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-7-[5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573578
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274471
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573584
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 174157346
3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 175669590
1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 176890614
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(1-ethylpyrazol-4-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274286
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873802
(3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176838463
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(5-ethyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274385

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide (CID 164874572) is 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide is C=CCC(F)(F)C(C)(O)CNC(=O)c1nc(-c2cc3c(cc2F)S(=O)(=C=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MFOQPJFDJZEVMY-FAYQOREVSA-N. The full InChI is InChI=1S/C27H25ClF3N5O6S/c1-3-8-27(30,31)26(2,40)13-33-23(38)24-34-22(35-42-24)17-9-20-21(10-18(17)29)43(41,14-37)12-19(32)25(39)36(20)11-15-4-6-16(28)7-5-15/h3-7,9-10,19,40H,1,8,11-13,32H2,2H3,(H,33,38)/t19-,26?,43?/m0/s1.
What are the key properties of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 640.04 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 164874572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).