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Details

Stereochemistry ABSOLUTE
Molecular Formula C106H153N27O28S4.C2HF3O2
Molecular Weight 2495.805
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ELATIPEPIMUT-S TRIFLUTATE

SMILES

CC(C)C[C@@]([H])(C(=O)O)N=C([C@]([H])(Cc1ccc(cc1)O)N=C([C@]2([H])CCCN2C(=O)[C@]([H])(C)N=C([C@]([H])(CC(=N)O)N=C([C@]3([H])CCCN3C(=O)[C@]([H])(Cc4ccccc4)N=C([C@]([H])(CCSC)N=C([C@]([H])(CCCNC(=N)N)N=C([C@]([H])(CSSC[C@@]([H])(C(=N[C@@]([H])(Cc5ccc(cc5)O)C(=N[C@@]([H])([C@@]([H])(C)O)C(=N[C@@]([H])(Cc6c[nH]c7ccccc67)C(=N[C@@]([H])(CC(=N)O)C(=N[C@@]([H])(CCC(=N)O)C(=N[C@@]([H])(CCSC)C(=N[C@@]([H])(CC(=N)O)C(=N[C@@]([H])(CC(C)C)C(=O)O)O)O)O)O)O)O)O)O)N)N)O)O)O)O)O)O)O.C(=O)(C(F)(F)F)O

InChI

InChIKey=JYFFRLDBLOTTJY-CVAZOZPBSA-N
InChI=1S/C106H153N27O28S4.C2HF3O2/c1-53(2)41-78(104(158)159)129-94(148)71(43-58-24-28-61(135)29-25-58)125-99(153)80-22-15-37-132(80)102(156)55(5)117-93(147)74(47-83(110)138)126-100(154)81-23-16-38-133(81)103(157)77(45-57-17-10-9-11-18-57)128-92(146)70(35-40-163-8)120-89(143)67(21-14-36-115-106(113)114)118-87(141)64(107)51-164-165-52-65(108)88(142)122-72(44-59-26-30-62(136)31-27-59)98(152)131-86(56(6)134)101(155)127-73(46-60-50-116-66-20-13-12-19-63(60)66)95(149)124-75(48-84(111)139)96(150)119-68(32-33-82(109)137)90(144)121-69(34-39-162-7)91(145)123-76(49-85(112)140)97(151)130-79(105(160)161)42-54(3)4;3-2(4,5)1(6)7/h9-13,17-20,24-31,50,53-56,64-65,67-81,86,116,134-136H,14-16,21-23,32-49,51-52,107-108H2,1-8H3,(H2,109,137)(H2,110,138)(H2,111,139)(H2,112,140)(H,117,147)(H,118,141)(H,119,150)(H,120,143)(H,121,144)(H,122,142)(H,123,145)(H,124,149)(H,125,153)(H,126,154)(H,127,155)(H,128,146)(H,129,148)(H,130,151)(H,131,152)(H,158,159)(H,160,161)(H4,113,114,115);(H,6,7)/t55-,56+,64-,65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C2HF3O2
Molecular Weight 114.0234
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C106H153N27O28S4
Molecular Weight 2381.7816
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:59:04 UTC 2021
Edited
by admin
on Sat Jun 26 09:59:04 UTC 2021
Record UNII
IWO3BP2CQ9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
OMBIPEPIMUT KILLER PEPTIDE COMPONENT
Preferred Name English
ELATIPEPIMUT-S TRIFLUTATE
Common Name English
DSR-124888 TRIFLUTATE
Code English
ELATIPEPIMUT TRIFLUTATE
Common Name English
L-LEUCINE, L-CYSTEINYL-L-ARGINYL-L-METHIONYL-L-PHENYLALANYL-L-PROLYL-L-ASPARAGINYL-L-ALANYL-L-PROLYLL-TYROSYL-, (1->1')-DISULFIDE WITH L-CYSTEINYL-L-TYROSYL-L-THREONYL-L-TRYPTOPHYL-L-ASPARAGINYL-LGLUTAMINYL-L-METHIONYL-L-ASPARAGINYL-L-IEUCINE, TRIFLUTATE
Common Name English
NELATIMOTIDE TRIFLUTATE
Common Name English
Code System Code Type Description
CAS
2049053-64-5
Created by admin on Sat Jun 26 09:59:04 UTC 2021 , Edited by admin on Sat Jun 26 09:59:04 UTC 2021
PRIMARY
FDA UNII
IWO3BP2CQ9
Created by admin on Sat Jun 26 09:59:04 UTC 2021 , Edited by admin on Sat Jun 26 09:59:04 UTC 2021
PRIMARY
PUBCHEM
137331847
Created by admin on Sat Jun 26 09:59:04 UTC 2021 , Edited by admin on Sat Jun 26 09:59:04 UTC 2021
PRIMARY
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