tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C33H33F3N6O4S — CID 164873826

IUPACtert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESC#CCC(C)(C)c1nnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(C3(C(F)(F)C=C)N=N3)cc2)o1
InChIInChI=1S/C33H33F3N6O4S/c1-8-14-31(6,7)28-39-38-26(45-28)21-15-24-25(16-22(21)34)47-18-23(37-29(44)46-30(3,4)5)27(43)42(24)17-19-10-12-20(13-11-19)33(40-41-33)32(35,36)9-2/h1,9-13,15-16,23H,2,14,17-18H2,3-7H3,(H,37,44)/t23-/m0/s1
InChIKeyIXKSTAFBSUYZAR-QHCPKHFHSA-N
MW666.73 g/mol
LogP7.15
Rot. Bonds9

About tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 164873826) has the molecular formula C33H33F3N6O4S and a molecular weight of 666.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID164873826
Molecular FormulaC33H33F3N6O4S
Molecular Weight666.73 g/mol
Exact Mass666.22
IUPAC Nametert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESC#CCC(C)(C)c1nnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(C3(C(F)(F)C=C)N=N3)cc2)o1
InChIInChI=1S/C33H33F3N6O4S/c1-8-14-31(6,7)28-39-38-26(45-28)21-15-24-25(16-22(21)34)47-18-23(37-29(44)46-30(3,4)5)27(43)42(24)17-19-10-12-20(13-11-19)33(40-41-33)32(35,36)9-2/h1,9-13,15-16,23H,2,14,17-18H2,3-7H3,(H,37,44)/t23-/m0/s1
InChIKeyIXKSTAFBSUYZAR-QHCPKHFHSA-N
XLogP7.15
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873812
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786053
tert-butyl N-[(3R)-7-(5-amino-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873969
tert-butyl N-[(3R)-7-[5-(bromomethyl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873834
tert-butyl N-[(3R)-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 164873822
tert-butyl N-[(3R)-7-(4-tert-butyl-5-oxo-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873869
2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate
CID 175596022
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)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen
CID 164874167
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-oxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874512
tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170787245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 164873826) is tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is C#CCC(C)(C)c1nnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(C3(C(F)(F)C=C)N=N3)cc2)o1.
What is the InChIKey of tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is IXKSTAFBSUYZAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33F3N6O4S/c1-8-14-31(6,7)28-39-38-26(45-28)21-15-24-25(16-22(21)34)47-18-23(37-29(44)46-30(3,4)5)27(43)42(24)17-19-10-12-20(13-11-19)33(40-41-33)32(35,36)9-2/h1,9-13,15-16,23H,2,14,17-18H2,3-7H3,(H,37,44)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 666.73 g/mol, XLogP of 7.15, 9 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-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164873826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).