DEPREOTIDE TRIFLUOROACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C65H96N16O12S2.C2HF3O2
Molecular Weight	1471.711
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DEPREOTIDE TRIFLUOROACETATE

Structure Search

SMILES

OC(=O)C(F)(F)F.CC(C)[C@@H]1NC(=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](CC5=CC=CC=C5)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O

InChI

InChIKey=ULBLQSNGKAZIES-KTABZWLNSA-N

InChI=1S/C65H96N16O12S2.C2HF3O2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68;3-2(4,5)1(6)7/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87);(H,6,7)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C65H96N16O12S2
Molecular Weight	1357.688
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	2
Optical Activity	UNSPECIFIED

Molecular Formula	C2HF3O2
Molecular Weight	114.0233
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 22:06:10 UTC 2023` Edited by `admin` on `Fri Dec 15 22:06:10 UTC 2023`
Record UNII	41103DW4UG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DEPREOTIDE TRIFLUOROACETATE

Common Name

English

NEOSPECT

Brand Name

English

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

Common Name

English

Classification Tree Code System Code

EMA ASSESSMENT REPORTS

NEOSPECT (WITHDRAWN: RADIONUCLIDE IMAGING)