Auristatin E

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C40H69N5O7
Molecular Weight	732.0052
Optical Activity	( - )
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C2=CC=CC=C2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

InChI

InChIKey=WOWDZACBATWTAU-FEFUEGSOSA-N

InChI=1S/C40H69N5O7/c1-14-26(6)35(44(11)40(50)33(24(2)3)42-39(49)34(25(4)5)43(9)10)31(51-12)23-32(46)45-22-18-21-30(45)37(52-13)27(7)38(48)41-28(8)36(47)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-37,47H,14,18,21-23H2,1-13H3,(H,41,48)(H,42,49)/t26-,27+,28+,30-,31+,33-,34-,35-,36+,37+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C40H69N5O7
Molecular Weight	732.0052
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
microtubule polymerization 21 Target ID: GO:0046785 Sources: https://www.ncbi.nlm.nih.gov/pubmed/29401246\|https://www.ncbi.nlm.nih.gov/pubmed/24258497	Inhibitor 8504

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:16:19 GMT 2025` Edited by `admin` on `Wed Apr 02 19:16:19 GMT 2025`
Record UNII	6HVC4GNR7Z
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Auristatin E

Common Name

English

L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-

Preferred Name

English

N,N-Dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-L-valinamide

Common Name

English

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

Systematic Name

English

Code System Code Type Description

PUBCHEM

11498622

Created by admin on Wed Apr 02 19:16:19 GMT 2025 , Edited by admin on Wed Apr 02 19:16:19 GMT 2025

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CAS

160800-57-7

Created by admin on Wed Apr 02 19:16:19 GMT 2025 , Edited by admin on Wed Apr 02 19:16:19 GMT 2025

PRIMARY

FDA UNII

6HVC4GNR7Z

Created by admin on Wed Apr 02 19:16:19 GMT 2025 , Edited by admin on Wed Apr 02 19:16:19 GMT 2025

PRIMARY