N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPEN-1-YL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C32H36ClN9O4S
Molecular Weight	678.204
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPEN-1-YL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE

Structure Search

SMILES

CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)\C=C\C4=CC=C(SCCCl)C=C4)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N

InChI

InChIKey=MELJFOJGEDQOMN-RMKNXTFCSA-N

InChI=1S/C32H36ClN9O4S/c1-40-18-22(15-25(40)30(44)36-12-10-28(34)35)38-32(46)27-16-23(19-42(27)3)39-31(45)26-14-21(17-41(26)2)37-29(43)9-6-20-4-7-24(8-5-20)47-13-11-33/h4-9,14-19H,10-13H2,1-3H3,(H3,34,35)(H,36,44)(H,37,43)(H,38,46)(H,39,45)/b9-6+

HIDE SMILES / InChI

Molecular Formula	C32H36ClN9O4S
Molecular Weight	678.204
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:53:31 GMT 2023` Edited by `admin` on `Sat Dec 16 09:53:31 GMT 2023`
Record UNII	J8E5WYT49A
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPEN-1-YL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE

Systematic Name

English

1H-PYRROLE-2-CARBOXAMIDE, N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPENYL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-

Systematic Name

English

1H-PYRROLE-2-CARBOXAMIDE, N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPEN-1-YL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-

Systematic Name

English

PNU-193821 FREE BASE

Common Name

English

Code System Code Type Description

FDA UNII

J8E5WYT49A

Created by admin on Sat Dec 16 09:53:32 GMT 2023 , Edited by admin on Sat Dec 16 09:53:32 GMT 2023

PRIMARY

PUBCHEM

9874680

Created by admin on Sat Dec 16 09:53:32 GMT 2023 , Edited by admin on Sat Dec 16 09:53:32 GMT 2023

PRIMARY

CAS

257300-89-3

Created by admin on Sat Dec 16 09:53:32 GMT 2023 , Edited by admin on Sat Dec 16 09:53:32 GMT 2023

PRIMARY

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					4WVN3B6SYS

N-(5-(N-(2-AMIDINOETHYL)CARBAMOYL)-1-METHYL-1H-PYRROL-3-YL)-4-(4-(3-(4-(2-CHLOROETHYLSULFANYL)PHENYL)-2(E)-PROPENAMIDO)-1-METHYL-1H-PYRROL-2-YLCARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE

SALT/SOLVATE -> PARENT

Amount:

Related Record Type Details


					J8E5WYT49A

N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-4-(((4-((3-(4-((2-CHLOROETHYL)THIO)PHENYL)-1-OXO-2-PROPEN-1-YL)AMINO)-1-METHYL-1H-PYRROL-2-YL)CARBONYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE

ACTIVE MOIETY