(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C27H32N4O6S — CID 171573497

IUPAC(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC4CCOCC4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C27H32N4O6S/c1-27(2,3)26-30-29-24(37-26)18-6-9-23-22(14-18)31(25(32)21(28)16-38(23,33)34)15-17-4-7-19(8-5-17)36-20-10-12-35-13-11-20/h4-9,14,20-21H,10-13,15-16,28H2,1-3H3/t21-/m0/s1
InChIKeyJGTKYEQSGBENQZ-NRFANRHFSA-N
MW540.64 g/mol
LogP3.24
Rot. Bonds5

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573497) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573497
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC4CCOCC4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C27H32N4O6S/c1-27(2,3)26-30-29-24(37-26)18-6-9-23-22(14-18)31(25(32)21(28)16-38(23,33)34)15-17-4-7-19(8-5-17)36-20-10-12-35-13-11-20/h4-9,14,20-21H,10-13,15-16,28H2,1-3H3/t21-/m0/s1
InChIKeyJGTKYEQSGBENQZ-NRFANRHFSA-N
XLogP3.24
TPSA137.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573497) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC4CCOCC4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is JGTKYEQSGBENQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-27(2,3)26-30-29-24(37-26)18-6-9-23-22(14-18)31(25(32)21(28)16-38(23,33)34)15-17-4-7-19(8-5-17)36-20-10-12-35-13-11-20/h4-9,14,20-21H,10-13,15-16,28H2,1-3H3/t21-/m0/s1.
What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 540.64 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).