(2S)-2-AMINO-5-(((1R)-1-(((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYLMETHYL)-2-(CARBOXYMETHYLAMINO)-2-OXO-ETHYL)AMINO)-5-OXO-PENTANOIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H40N10O8S
Molecular Weight	772.83
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of (2S)-2-AMINO-5-(((1R)-1-(((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYLMETHYL)-2-(CARBOXYMETHYLAMINO)-2-OXO-ETHYL)AMINO)-5-OXO-PENTANOIC ACID

Structure Search

SMILES

C\C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=C/C(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5

InChI

InChIKey=BICAVMMDZAAEGI-SURFEYQGSA-N

InChI=1S/C36H40N10O8S/c1-20(55-19-24(35(52)41-18-29(49)50)42-27(47)12-11-23(37)36(53)54)17-28(48)45-15-4-5-25(45)33-44-30(31-32(38)40-14-16-46(31)33)21-7-9-22(10-8-21)34(51)43-26-6-2-3-13-39-26/h2-3,6-10,13-14,16-17,23-25H,4-5,11-12,15,18-19,37H2,1H3,(H2,38,40)(H,41,52)(H,42,47)(H,49,50)(H,53,54)(H,39,43,51)/b20-17+/t23-,24-,25-/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

(2S)-2-AMINO-5-(((1R)-1-(((E)-3-((2S)-2-(8-AMINO-1-(4-(2-PYRIDYLCARBAMOYL)PHENYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)PYRROLIDIN-1-YL)-1-METHYL-3-OXO-PROP-1-ENYL)SULFANYLMETHYL)-2-(CARBOXYMETHYLAMINO)-2-OXO-ETHYL)AMINO)-5-OXO-PENTANOIC ACID

Systematic Name

English

ACP-5530

Common Name

English

ACALABRUTINIB METABOLITE M5

Common Name

English

Code System Code Type Description

PUBCHEM

156613872

Created by admin on Sat Dec 16 14:43:02 GMT 2023 , Edited by admin on Sat Dec 16 14:43:02 GMT 2023