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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H52N4O7S.C4H4O4
Molecular Weight 873.022
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of SSR-240612 FUMARATE

SMILES

OC(=O)\C=C\C(O)=O.COC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N[C@H](CC(=O)N[C@H](CC3=CC=C(CN4[C@@H](C)CCC[C@H]4C)C=C3)C(=O)N(C)C(C)C)C5=CC=C6OCOC6=C5

InChI

InChIKey=VVXBRQZPSFKQDN-RGIJKQACSA-N
InChI=1S/C42H52N4O7S.C4H4O4/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;5-3(6)1-2-4(7)8/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-,29+,37-,38-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C4H4O4
Molecular Weight 116.0722
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C42H52N4O7S
Molecular Weight 756.95
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Activation of TRPV1 by capsaicin induces functional kinin B(1) receptor in rat spinal cord microglia.
2012 Jan 20
Patents

Patents

Substance Class Chemical
Created
by admin
on Fri Dec 16 19:42:27 UTC 2022
Edited
by admin
on Fri Dec 16 19:42:27 UTC 2022
Record UNII
YB1345FY32
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SSR-240612 FUMARATE
Code English
1,3-BENZODIOXOLE-5-PROPANAMIDE, N-((1R)-1-((4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)PHENYL)METHYL)-2-(METHYL(1-METHYLETHYL)AMINO)-2-OXOETHYL)-.BETA.-(((6-METHOXY-2-NAPHTHALENYL)SULFONYL)AMINO)-, (.BETA.R)-, (2E)-2-BUTENEDIOATE (1:1)
Systematic Name English
3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-.BETA.-ALANYL-4-((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL))METHYL)-N-METHYL-N-(1-METHYLETHYL)-D-PHENYLALANINAMIDE FUMARATE, (3R)-
Systematic Name English
N .ALPHA.-((3R)-3-(1,3-BENZODIOXOL-5-YL)-3-(((6-METHOXY-2-NAPHTHYL)SULFONYL)AMINO)PROPANOYL)-4-(((2R,6S)-2,6-DIMETHYLPIPERIDIN-1-YL)METHYL)-N-ISOPROPYL-N-METHYL-D-PHENYLALANINAMIDE (2E)-BUT-2-ENEDIOATE
Systematic Name English
Code System Code Type Description
FDA UNII
YB1345FY32
Created by admin on Fri Dec 16 19:42:27 UTC 2022 , Edited by admin on Fri Dec 16 19:42:27 UTC 2022
PRIMARY
CAS
1348655-17-3
Created by admin on Fri Dec 16 19:42:27 UTC 2022 , Edited by admin on Fri Dec 16 19:42:27 UTC 2022
PRIMARY
PUBCHEM
69331803
Created by admin on Fri Dec 16 19:42:27 UTC 2022 , Edited by admin on Fri Dec 16 19:42:27 UTC 2022
PRIMARY
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