Irucalantide

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C76H106N20O18S3
Molecular Weight	1683.973
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CN=CN2)NC[C@H](C)NC(=O)[C@@H]3CSCC4=CC(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N6CC[C@H]6C(=O)N[C@@H](CC7=CC=C(O)C=C7)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N3)=CC(CSC[C@H](NC1=O)C(N)=O)=C4

InChI

InChIKey=LTTOZAFALSJSEY-GEIPQBTESA-N

InChI=1S/C76H106N20O18S3/c1-40(2)22-53-68(107)94-58(64(78)103)36-115-33-45-23-46-25-47(24-45)35-117-38-60(72(111)85-41(3)30-83-52(28-48-31-81-39-84-48)67(106)88-51(17-18-62(77)100)66(105)90-55(29-63(101)102)70(109)89-53)95-65(104)50(12-8-9-20-82-76(79)80)87-69(108)54(26-44-13-15-49(99)16-14-44)91-74(113)61-19-21-96(61)75(114)56(27-43-10-6-5-7-11-43)92-71(110)57(32-97)93-73(112)59(37-116-34-46)86-42(4)98/h5-7,10-11,13-16,23-25,31,39-41,50-61,83,97,99H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,100)(H2,78,103)(H,81,84)(H,85,111)(H,86,98)(H,87,108)(H,88,106)(H,89,109)(H,90,105)(H,91,113)(H,92,110)(H,93,112)(H,94,107)(H,95,104)(H,101,102)(H4,79,80,82)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C76H106N20O18S3
Molecular Weight	1683.973
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 `Tue Apr 01 23:48:51 GMT 2025` Edited by `admin` on `Tue Apr 01 23:48:51 GMT 2025`
Record UNII	OV42G2O3SQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Irucalantide

Official Name

English

L-Cysteinamide, N-acetyl-S-[[3,5-bis(mercaptomethyl)phenyl]methyl]-L-cysteinyl-L-seryl-L-phenylalanyl-(2S)-2-azetidinecarbonyl-L-tyrosyl-N6-(aminoiminomethyl)-L-lysyl-L-cysteinyl-L-alanyl-?(CH2-NH)-L-histidyl-L-glutaminyl-L-?-aspartyl-L-leucyl-, cyclic (

Preferred Name

English

irucalantide [INN]

Common Name

English

Code System Code Type Description

PUBCHEM

168510686