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

C29H27ClFN5O6S — CID 164873802

IUPACtert-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
SMILESCc1ccncc1-c1nc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C29H27ClFN5O6S/c1-16-9-10-32-13-20(16)26-34-25(35-42-26)19-11-23-24(12-21(19)31)43(39,40)15-22(33-28(38)41-29(2,3)4)27(37)36(23)14-17-5-7-18(30)8-6-17/h5-13,22H,14-15H2,1-4H3,(H,33,38)/t22-/m0/s1
InChIKeyKODUCTWNQQWIKL-QFIPXVFZSA-N
MW628.08 g/mol
LogP5.11
Rot. Bonds5

About 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

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 (PubChem CID 164873802) has the molecular formula C29H27ClFN5O6S and a molecular weight of 628.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164873802
Molecular FormulaC29H27ClFN5O6S
Molecular Weight628.08 g/mol
Exact Mass627.14
IUPAC Nametert-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
SMILESCc1ccncc1-c1nc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C29H27ClFN5O6S/c1-16-9-10-32-13-20(16)26-34-25(35-42-26)19-11-23-24(12-21(19)31)43(39,40)15-22(33-28(38)41-29(2,3)4)27(37)36(23)14-17-5-7-18(30)8-6-17/h5-13,22H,14-15H2,1-4H3,(H,33,38)/t22-/m0/s1
InChIKeyKODUCTWNQQWIKL-QFIPXVFZSA-N
XLogP5.11
TPSA144.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874566
tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873799
tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890828
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(hydroxycarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 145147812
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(5-ethyltetrazol-2-yl)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873754
tert-butyl N-[(3R)-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890690
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134608798
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609127
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874003
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874507
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
CID 169274405
tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 169274397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccncc1-c1nc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 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?
The InChIKey is KODUCTWNQQWIKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27ClFN5O6S/c1-16-9-10-32-13-20(16)26-34-25(35-42-26)19-11-23-24(12-21(19)31)43(39,40)15-22(33-28(38)41-29(2,3)4)27(37)36(23)14-17-5-7-18(30)8-6-17/h5-13,22H,14-15H2,1-4H3,(H,33,38)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.08 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164873802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).