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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H53N7O5S2
Molecular Weight 776.023
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COBICISTAT, (R,R,R)-

SMILES

CC(C)C1=NC(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5)=CS1

InChI

InChIKey=ZCIGNRJZKPOIKD-KIGLDFBWSA-N
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula C40H53N7O5S2
Molecular Weight 776.023
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:52:31 GMT 2023
Edited
by admin
on Sat Dec 16 17:52:31 GMT 2023
Record UNII
LIQ3C1D1H4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COBICISTAT, (R,R,R)-
Common Name English
5-THIAZOLYLMETHYL (3R,6R,9R)-12-METHYL-13-(2-(1-METHYLETHYL)-4-THIAZOLYL)-9-(2-(4-MORPHOLINYL)ETHYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-2,7,10,12-TETRAAZATRIDECANOATE
Systematic Name English
2,7,10,12-TETRAAZATRIDECANOIC ACID, 12-METHYL-13-(2-(1-METHYLETHYL)-4-THIAZOLYL)-9-(2-(4-MORPHOLINYL)ETHYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (3R,6R,9R)-
Systematic Name English
Code System Code Type Description
PUBCHEM
59414201
Created by admin on Sat Dec 16 17:52:31 GMT 2023 , Edited by admin on Sat Dec 16 17:52:31 GMT 2023
PRIMARY
FDA UNII
LIQ3C1D1H4
Created by admin on Sat Dec 16 17:52:31 GMT 2023 , Edited by admin on Sat Dec 16 17:52:31 GMT 2023
PRIMARY
CAS
1051463-82-1
Created by admin on Sat Dec 16 17:52:31 GMT 2023 , Edited by admin on Sat Dec 16 17:52:31 GMT 2023
PRIMARY