NEPADUTANT

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H58N10O13
Molecular Weight	947.0012
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC1=O)C(=O)N[C@@H](CC4=CNC5=C4C=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N2

InChI

InChIKey=NGCNKEZHGRXHNL-WVWQGFTISA-N

InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C45H58N10O13
Molecular Weight	947.0012
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:16:38 UTC 2023` Edited by `admin` on `Fri Dec 15 16:16:38 UTC 2023`
Record UNII	XW59TYL1XH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NEPADUTANT

Official Name

English

CYCLO(N-(2-ACETAMIDO-2-DEOXY-.BETA.-D-GLUCOPYRANOSYL)-L-ASPARAGINYL-L-.ALPHA.-ASPARTYL-L-TRYPTOPHYL-L-PHENYLALANYL-L-2,3-DIAMINOPROPIONYL-L-LEUCYL),CYCLIC(2-5)-PEPTIDE

Common Name

English

nepadutant [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C29712