P-2045

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C68H91N15O17S2
Molecular Weight	1454.67
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CC5=CC=C(N)C=C5)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O)N(C)C(=O)[C@H](CC6=CC=CC=C6)NC1=O)[C@@H](C)O

InChI

InChIKey=MSEDBHSIUXXZNP-HSEDBPTHSA-N

InChI=1S/C68H91N15O17S2/c1-36(85)56-65(96)78-51(29-38-11-5-4-6-12-38)67(98)83(3)54(64(95)77-49(28-40-18-22-43(87)23-19-40)60(91)76-50(30-41-31-72-46-14-8-7-13-44(41)46)62(93)74-47(59(90)81-56)15-9-10-25-69)24-26-102-35-55(88)73-32-45(71)58(89)75-48(27-39-16-20-42(70)21-17-39)61(92)80-53(34-101)63(94)82-57(37(2)86)66(97)79-52(33-84)68(99)100/h4-8,11-14,16-23,31,36-37,45,47-54,56-57,72,84-87,101H,9-10,15,24-30,32-35,69-71H2,1-3H3,(H,73,88)(H,74,93)(H,75,89)(H,76,91)(H,77,95)(H,78,96)(H,79,97)(H,80,92)(H,81,90)(H,82,94)(H,99,100)/t36-,37-,45+,47+,48+,49+,50-,51+,52+,53+,54+,56+,57+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C68H91N15O17S2
Molecular Weight	1454.67
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
E/Z Centers	3
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:15:01 UTC 2023` Edited by `admin` on `Sat Dec 16 10:15:01 UTC 2023`
Record UNII	QM5YSF1QO1
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

P-2045

Common Name

English

CYCLO(N-METHYL-L-HOMOCYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-L-PHENYLALANYL), (1->1')-THIOETHER WITH 3-((2-MERCAPTOACETYL)AMINO)-L-ALANYL-4-AMINO-L-PHENYLALANYL-L-CYSTEINYL-L-THREONYL-L-SERINE

Systematic Name

English

Code System Code Type Description

PUBCHEM

16186937

Created by admin on Sat Dec 16 10:15:01 UTC 2023 , Edited by admin on Sat Dec 16 10:15:01 UTC 2023

PRIMARY

CAS

259746-53-7

Created by admin on Sat Dec 16 10:15:01 UTC 2023 , Edited by admin on Sat Dec 16 10:15:01 UTC 2023

PRIMARY

FDA UNII

QM5YSF1QO1

Created by admin on Sat Dec 16 10:15:01 UTC 2023 , Edited by admin on Sat Dec 16 10:15:01 UTC 2023

PRIMARY

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P-2045 RE-188

LABELED -> NON-LABELED