2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile

C30H27F3N6O5S — CID 176890616

IUPAC2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C30H27F3N6O5S/c1-3-29(4-2,17-34)28-38-37-26(43-28)20-9-12-25-24(13-20)39(27(40)22(35)16-45(25,41)42)15-18-5-7-19(8-6-18)23-11-10-21(14-36-23)44-30(31,32)33/h5-14,22H,3-4,15-16,35H2,1-2H3/t22-/m0/s1
InChIKeyHQLUKLDQUVCPTM-QFIPXVFZSA-N
MW640.64 g/mol
LogP4.93
Rot. Bonds8

About 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile

2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile (PubChem CID 176890616) has the molecular formula C30H27F3N6O5S and a molecular weight of 640.64 g/mol. Its IUPAC name is 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile
PubChem CID176890616
Molecular FormulaC30H27F3N6O5S
Molecular Weight640.64 g/mol
Exact Mass640.17
IUPAC Name2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C30H27F3N6O5S/c1-3-29(4-2,17-34)28-38-37-26(43-28)20-9-12-25-24(13-20)39(27(40)22(35)16-45(25,41)42)15-18-5-7-19(8-6-18)23-11-10-21(14-36-23)44-30(31,32)33/h5-14,22H,3-4,15-16,35H2,1-2H3/t22-/m0/s1
InChIKeyHQLUKLDQUVCPTM-QFIPXVFZSA-N
XLogP4.93
TPSA165.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile?
The IUPAC name of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile (CID 176890616) is 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile?
The InChIKey is HQLUKLDQUVCPTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27F3N6O5S/c1-3-29(4-2,17-34)28-38-37-26(43-28)20-9-12-25-24(13-20)39(27(40)22(35)16-45(25,41)42)15-18-5-7-19(8-6-18)23-11-10-21(14-36-23)44-30(31,32)33/h5-14,22H,3-4,15-16,35H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile?
2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile has a molecular weight of 640.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile is sourced from PubChem (CID 176890616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).