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

C31H29F6N7O7S — CID 176890690

About 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

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 (PubChem CID 176890690) has the molecular formula C31H29F6N7O7S and a molecular weight of 757.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176890690
• Molecular Formula: C31H29F6N7O7S
• Molecular Weight: 757.67 g/mol
• Exact Mass: 757.18
• IUPAC Name: 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
• SMILES: CC1(Nc2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)o2)CC(F)(F)C1
• InChI: InChI=1S/C31H29F6N7O7S/c1-28(2,3)50-27(46)38-19-12-52(47,48)21-10-18(32)17(23-41-42-26(49-23)40-29(4)13-30(33,34)14-29)9-20(21)44(24(19)45)11-15-5-7-16(8-6-15)22-39-25(51-43-22)31(35,36)37/h5-10,19H,11-14H2,1-4H3,(H,38,46)(H,40,42)/t19-/m0/s1
• InChIKey: UTPDBEFFBHYITO-IBGZPJMESA-N
• XLogP: 5.76
• TPSA: 182.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(Nc2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)o2)CC(F)(F)C1.

What is the InChIKey of 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?

The InChIKey is UTPDBEFFBHYITO-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29F6N7O7S/c1-28(2,3)50-27(46)38-19-12-52(47,48)21-10-18(32)17(23-41-42-26(49-23)40-29(4)13-30(33,34)14-29)9-20(21)44(24(19)45)11-15-5-7-16(8-6-15)22-39-25(51-43-22)31(35,36)37/h5-10,19H,11-14H2,1-4H3,(H,38,46)(H,40,42)/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 757.67 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176890690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).