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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H51N9O7
Molecular Weight 793.9104
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of KLCA-4

SMILES

NC1(CCCCC1)C(=O)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\C2=CC=CN=C2)NC(=O)CC3=CC=C(NC4=NC5=CC=CC=C5N4)C=C3

InChI

InChIKey=LGMXHNYJCWSJBK-KYAQHZTFSA-N
InChI=1S/C42H51N9O7/c43-42(22-5-1-6-23-42)40(58)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26,43H2,(H,45,52)(H,47,53)(H,48,56)(H,54,55)(H2,46,49,50)(H,51,57,58)/b21-18+/t33-,34-/m0/s1

HIDE SMILES / InChI

Molecular Formula C42H51N9O7
Molecular Weight 793.9104
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:41:01 GMT 2023
Edited
by admin
on Sat Dec 16 08:41:01 GMT 2023
Record UNII
Q377JHR2BB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
KLCA-4
Code English
KLCA4
Code English
CYCLOHEXANECARBOXAMIDE, N2-(2-(4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENYL)ACETYL)-N6-((2E)-1-OXO-3-(3-PYRIDINYL)-2-PROPEN-1-YL)-L-LYSYL-5-CARBOXY-L-NORVALYL-1-AMINO-
Systematic Name English
N2-(2-(4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENYL)ACETYL)-N6-((2E)-1-OXO-3-(3-PYRIDINYL)-2-PROPEN-1-YL)-L-LYSYL-5-CARBOXY-L-NORVALYL-1-AMINOCYCLOHEXANECARBOXAMIDE
Systematic Name English
Code System Code Type Description
FDA UNII
Q377JHR2BB
Created by admin on Sat Dec 16 08:41:01 GMT 2023 , Edited by admin on Sat Dec 16 08:41:01 GMT 2023
PRIMARY
CAS
960505-11-7
Created by admin on Sat Dec 16 08:41:01 GMT 2023 , Edited by admin on Sat Dec 16 08:41:01 GMT 2023
PRIMARY
PUBCHEM
156596473
Created by admin on Sat Dec 16 08:41:01 GMT 2023 , Edited by admin on Sat Dec 16 08:41:01 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY