23K

1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea


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Chemical Component Summary

Name1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
Identifiers1-tert-butyl-3-[(2S,3R)-4-[(4R)-7-fluoranyl-1,1-bis(oxidanylidene)-4-propan-2-yl-4,5-dihydro-3H-1$l^{6},2-benzothiazepin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]urea
FormulaC27 H38 F N3 O4 S
Molecular Weight519.672
TypeNON-POLYMER
Isomeric SMILESCC(C)[C@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)NC(C)(C)C)O)F
InChIInChI=1S/C27H38FN3O4S/c1-18(2)21-14-20-15-22(28)11-12-25(20)36(34,35)31(16-21)17-24(32)23(13-19-9-7-6-8-10-19)29-26(33)30-27(3,4)5/h6-12,15,18,21,23-24,32H,13-14,16-17H2,1-5H3,(H2,29,30,33)/t21-,23-,24+/m0/s1
InChIKeyVQJKWPDMRXMXDB-OEMFJLHTSA-N

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count3
Bond Count76
Aromatic Bond Count12

Related Resource References

Resource NameReference
PubChem 73386660