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

C27H25N7O5S — CID 176890709

IUPAC2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4nc(C5CC5)no4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C27H25N7O5S/c1-27(2,14-28)26-32-31-24(38-26)18-9-10-21-20(11-18)34(25(35)19(29)13-40(21,36)37)12-15-3-5-17(6-4-15)23-30-22(33-39-23)16-7-8-16/h3-6,9-11,16,19H,7-8,12-13,29H2,1-2H3/t19-/m0/s1
InChIKeyYHBYVUWHEWKEIV-IBGZPJMESA-N
MW559.61 g/mol
LogP3.11
Rot. Bonds6

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

2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 176890709) has the molecular formula C27H25N7O5S and a molecular weight of 559.61 g/mol. Its IUPAC name is 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
PubChem CID176890709
Molecular FormulaC27H25N7O5S
Molecular Weight559.61 g/mol
Exact Mass559.16
IUPAC Name2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4nc(C5CC5)no4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C27H25N7O5S/c1-27(2,14-28)26-32-31-24(38-26)18-9-10-21-20(11-18)34(25(35)19(29)13-40(21,36)37)12-15-3-5-17(6-4-15)23-30-22(33-39-23)16-7-8-16/h3-6,9-11,16,19H,7-8,12-13,29H2,1-2H3/t19-/m0/s1
InChIKeyYHBYVUWHEWKEIV-IBGZPJMESA-N
XLogP3.11
TPSA182.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 176890709) is 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4nc(C5CC5)no4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is YHBYVUWHEWKEIV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25N7O5S/c1-27(2,14-28)26-32-31-24(38-26)18-9-10-21-20(11-18)34(25(35)19(29)13-40(21,36)37)12-15-3-5-17(6-4-15)23-30-22(33-39-23)16-7-8-16/h3-6,9-11,16,19H,7-8,12-13,29H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 559.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-amino-5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 176890709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).