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Tubulysin I

CAT: 0013-GTR19226831-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226831-01Size:100 mg
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Description
Tubulysin I is a highly cytotoxic peptide isolated from myxobacteria that potently inhibits tubulin polymerization, inducing cell cycle arrest and apoptosis. It serves as a valuable research tool for studying cytoskeleton dynamics and anticancer mechanisms in both in vitro and in vivo experimental models.
CAS Number
799822-10-9
Field of Research
Signal Transduction
Smiles
[C@H] (C[C@@H] (N (C ([C@@H] (NC (=O) [C@@H]1N (C) CCCC1) [C@H] (CC) C) =O) COC (C) =O) C (C) C) (OC (C) =O) C2=NC (C (N[C@@H] (CC3=CC=C (O) C=C3) C[C@@H] (C (O) =O) C) =O) =CS2
Molecular Formula
C40H59N5O10S
Molecular Weight
801.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tubulysin I

Tubulysin I is a dipeptide.

CAS Number799822-10-9
PubChem CID11422937
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Molecular FormulaC40H59N5O10S
Molecular Weight802.0
XLogP3.4
Topological Polar Surface Area233
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Heavy Atom Count56
Formal Charge0
Complexity1330
SMILES
CC[C@H](C)[C@@H](C(=O)N(COC(=O)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI
InChI=1S/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1
InChIKey
ADNHOQYEDVQAGD-XYFJCUIBSA-N
Chemical Structure
2D Structure
2D structure of Tubulysin I
CAS: 799822-10-9
CID: 11422937
Formula: C40H59N5O10S
MW: 802.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight802.0
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Exact Mass801.39826427
Monoisotopic Mass801.39826427
Topological Polar Surface Area233 Ų
Heavy Atom Count56
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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