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

C26H29N5O4S — CID 171573549

IUPAC2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(C(C)(C)C#N)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C26H29N5O4S/c1-25(2,3)24-30-29-22(35-24)17-8-11-21-20(12-17)31(23(32)19(28)14-36(21,33)34)13-16-6-9-18(10-7-16)26(4,5)15-27/h6-12,19H,13-14,28H2,1-5H3/t19-/m0/s1
InChIKeyIQMLIPKVJAPORX-IBGZPJMESA-N
MW507.62 g/mol
LogP3.48
Rot. Bonds4

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

2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 171573549) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile
PubChem CID171573549
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(C(C)(C)C#N)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C26H29N5O4S/c1-25(2,3)24-30-29-22(35-24)17-8-11-21-20(12-17)31(23(32)19(28)14-36(21,33)34)13-16-6-9-18(10-7-16)26(4,5)15-27/h6-12,19H,13-14,28H2,1-5H3/t19-/m0/s1
InChIKeyIQMLIPKVJAPORX-IBGZPJMESA-N
XLogP3.48
TPSA143.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile 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-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile (CID 171573549) is 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile is CC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(C(C)(C)C#N)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is IQMLIPKVJAPORX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-25(2,3)24-30-29-22(35-24)17-8-11-21-20(12-17)31(23(32)19(28)14-36(21,33)34)13-16-6-9-18(10-7-16)26(4,5)15-27/h6-12,19H,13-14,28H2,1-5H3/t19-/m0/s1.
What are the key properties of 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile?
2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 507.62 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 171573549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).