Auristatin E

CAT: 1568-C15993-5mgSize: 5 mgDry Ice: NoHazardous: No

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CAT#:1568-C15993-5mgSize:5 mg

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CAS Number

160800-57-7

Target

Others

Applications

Others

Smiles

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

Molecular Formula

C40H69N5O7

Additionnal Information

Auristatin E (AE) is a fully synthetic, highly potent antimitotic pentapeptide and a structural analog of dolastatin-10. It inhibits microtubule polymerization, leading to mitotic arrest at the G2/M phase and subsequent apoptotic cell death in tumor cells. Due to its high toxicity, AE is primarily utilized as a cytotoxic payload in antibody–drug conjugates (ADCs), where targeted delivery minimizes systemic toxicity.

Chemical Information

L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydro xy-1-methyl-

CAS Number	160800-57-7
PubChem CID	11498622
IUPAC Name	(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
Molecular Formula	C40H69N5O7
Molecular Weight	732.0
XLogP	4.5
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Heavy Atom Count	52
Formal Charge	0
Complexity	1130

SMILES

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

InChI

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

InChIKey

WOWDZACBATWTAU-FEFUEGSOSA-N

Chemical Structure

2D Structure

CAS: 160800-57-7

CID: 11498622

Formula: C40H69N5O7

MW: 732.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	732.0
XLogP3	4.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	731.51969956
Monoisotopic Mass	731.51969956
Topological Polar Surface Area	141 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS3845699-01	Auristatin E
OR1024019-01	Auristatin F
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Auristatin E

Chemical Information

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