(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C27H31FN4O5S — CID 164873953

IUPAC(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(OC3CCCC3)cc2)o1
InChIInChI=1S/C27H31FN4O5S/c1-27(2,3)26-31-30-24(37-26)19-12-22-23(13-20(19)28)38(34,35)15-21(29)25(33)32(22)14-16-8-10-18(11-9-16)36-17-6-4-5-7-17/h8-13,17,21H,4-7,14-15,29H2,1-3H3/t21-/m0/s1
InChIKeyWYFVMTBLBXBWGY-NRFANRHFSA-N
MW542.63 g/mol
LogP4.14
Rot. Bonds5

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164873953) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164873953
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(OC3CCCC3)cc2)o1
InChIInChI=1S/C27H31FN4O5S/c1-27(2,3)26-31-30-24(37-26)19-12-22-23(13-20(19)28)38(34,35)15-21(29)25(33)32(22)14-16-8-10-18(11-9-16)36-17-6-4-5-7-17/h8-13,17,21H,4-7,14-15,29H2,1-3H3/t21-/m0/s1
InChIKeyWYFVMTBLBXBWGY-NRFANRHFSA-N
XLogP4.14
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164873953) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(OC3CCCC3)cc2)o1.
What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is WYFVMTBLBXBWGY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-27(2,3)26-31-30-24(37-26)19-12-22-23(13-20(19)28)38(34,35)15-21(29)25(33)32(22)14-16-8-10-18(11-9-16)36-17-6-4-5-7-17/h8-13,17,21H,4-7,14-15,29H2,1-3H3/t21-/m0/s1.
What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 542.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-cyclopentyloxyphenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).