4,10-anhydro[N-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonyl]-L-leucyl-D-?-glutamyl-L-valyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-?-aspartyl-L-asparagine]

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C64H99N17O16S
Molecular Weight	1394.64
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4,10-anhydro[N-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonyl]-L-leucyl-D-?-glutamyl-L-valyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-?-aspartyl-L-asparagine]

Structure Search

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CC3=CC=CC=C3)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSC(=N4)[C@@H](N)C(C)C)C(C)C

InChI

InChIKey=GXRQDFDFUKXQMK-NXISNYNLSA-N

InChI=1S/C64H99N17O16S/c1-9-35(8)52-63(97)78-42(25-36-16-11-10-12-17-36)58(92)75-43(26-37-29-68-31-70-37)59(93)77-45(28-49(85)86)60(94)76-44(27-47(66)82)53(87)69-23-14-13-18-38(54(88)71-39(19-15-22-65)55(89)81-52)73-62(96)51(34(6)7)80-56(90)40(20-21-48(83)84)72-57(91)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,87)(H,71,88)(H,72,91)(H,73,96)(H,74,95)(H,75,92)(H,76,94)(H,77,93)(H,78,97)(H,80,90)(H,81,89)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C64H99N17O16S
Molecular Weight	1394.64
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 11:28:27 GMT 2025` Edited by `admin` on `Wed Apr 02 11:28:27 GMT 2025`
Record UNII	RJ6QNQ9WWK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BACITRACIN IMPURITY B [EP IMPURITY]

Preferred Name

English

4,10-anhydro[N-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonyl]-L-leucyl-D-?-glutamyl-L-valyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-?-aspartyl-L-asparagine]

Systematic Name

English

Bacitracin D2

Common Name

English

Bacitracin C1b

Common Name

English

Bacitracin C3

Common Name

English

Code System Code Type Description

FDA UNII

RJ6QNQ9WWK

Created by admin on Wed Apr 02 11:28:27 GMT 2025 , Edited by admin on Wed Apr 02 11:28:27 GMT 2025

PRIMARY

Related Record Type Details


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Bacitracin

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount: