(3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H23F3N6O6S — CID 176890654

About (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 176890654) has the molecular formula C26H23F3N6O6S and a molecular weight of 604.57 g/mol. Its IUPAC name is (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 176890654
• Molecular Formula: C26H23F3N6O6S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.14
• IUPAC Name: (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: CC(O)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4noc(C5CC5)n4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)C(F)(F)F
• InChI: InChI=1S/C26H23F3N6O6S/c1-25(37,26(27,28)29)24-33-32-22(40-24)16-8-9-19-18(10-16)35(23(36)17(30)12-42(19,38)39)11-13-2-4-14(5-3-13)20-31-21(41-34-20)15-6-7-15/h2-5,8-10,15,17,37H,6-7,11-12,30H2,1H3/t17-,25?/m0/s1
• InChIKey: USXVWHAHXXSPFY-LFUZPPSTSA-N
• XLogP: 3.08
• TPSA: 178.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 176890654) is (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(O)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4noc(C5CC5)n4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)C(F)(F)F.

What is the InChIKey of (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is USXVWHAHXXSPFY-LFUZPPSTSA-N. The full InChI is InChI=1S/C26H23F3N6O6S/c1-25(37,26(27,28)29)24-33-32-22(40-24)16-8-9-19-18(10-16)35(23(36)17(30)12-42(19,38)39)11-13-2-4-14(5-3-13)20-31-21(41-34-20)15-6-7-15/h2-5,8-10,15,17,37H,6-7,11-12,30H2,1H3/t17-,25?/m0/s1.

What are the key properties of (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 604.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1-dioxo-7-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 176890654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).