tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C32H42N4O9S2 — CID 176890896

IUPACtert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCCC(CC)Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3ccc(-c4nnc(C(C)(C)S(C)(=O)=O)o4)cc32)cc1
InChIInChI=1S/C32H42N4O9S2/c1-9-22(10-2)43-23-14-11-20(12-15-23)18-36-25-17-21(27-34-35-29(44-27)32(6,7)46(8,39)40)13-16-26(25)47(41,42)19-24(28(36)37)33-30(38)45-31(3,4)5/h11-17,22,24H,9-10,18-19H2,1-8H3,(H,33,38)/t24-/m0/s1
InChIKeyPDCGTJYBUKGULK-DEOSSOPVSA-N
MW690.84 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 176890896) has the molecular formula C32H42N4O9S2 and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID176890896
Molecular FormulaC32H42N4O9S2
Molecular Weight690.84 g/mol
Exact Mass690.24
IUPAC Nametert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCCC(CC)Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3ccc(-c4nnc(C(C)(C)S(C)(=O)=O)o4)cc32)cc1
InChIInChI=1S/C32H42N4O9S2/c1-9-22(10-2)43-23-14-11-20(12-15-23)18-36-25-17-21(27-34-35-29(44-27)32(6,7)46(8,39)40)13-16-26(25)47(41,42)19-24(28(36)37)33-30(38)45-31(3,4)5/h11-17,22,24H,9-10,18-19H2,1-8H3,(H,33,38)/t24-/m0/s1
InChIKeyPDCGTJYBUKGULK-DEOSSOPVSA-N
XLogP4.80
TPSA175.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873841
(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 170786067
methyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 169274377
tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874057
(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890890
(3R)-3-amino-5-[[4-(3-chlorophenoxy)phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890902
tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 175993856
tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170786950
(3R)-3-amino-5-[[4-(3-bromophenoxy)phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890925
benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 164873921
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874010
(3R)-3-amino-5-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 176890896) is tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CCC(CC)Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3ccc(-c4nnc(C(C)(C)S(C)(=O)=O)o4)cc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is PDCGTJYBUKGULK-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H42N4O9S2/c1-9-22(10-2)43-23-14-11-20(12-15-23)18-36-25-17-21(27-34-35-29(44-27)32(6,7)46(8,39)40)13-16-26(25)47(41,42)19-24(28(36)37)33-30(38)45-31(3,4)5/h11-17,22,24H,9-10,18-19H2,1-8H3,(H,33,38)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 690.84 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 176890896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).